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  2. 南部 伸孝

南部 伸孝

ナンブ シンコウ  (Nambu Shinkoh)

基本情報

所属
上智大学 理工学部物質生命理工学科 教授
学位
博士（理学）(慶應義塾大学)
連絡先
shinkoh.nanbusophia.ac.jp
通称等の別名
Shinkoh NANBU
研究者番号
00249955
J-GLOBAL ID
200901062366264730
researchmap会員ID
1000144738

1988年4月-1994年3月
慶應義塾大学理工学部化学科，岩田末廣教授の指導のもと，電子励起状態の研究とともに核の運動に関する理論的研究を実施。
1994年4月-1997年3月
分子研理論研究系分子基礎理論第二，中村宏樹教授および，カナダのWaterloo大学，F. O. Goodman教授とともに共同研究を行い，非断熱遷移に特有な現象を利用した分子スイッチの可能性について提案。
1995年9月-2002年3月
計算科学研究センター，青柳睦前助教授（現在は，九州大学　情報基盤センター教授）とともに分子の高振動励起状態の研究を実施。
1999年6月-1999年12月
米国イリノイ州アルゴンヌ国立研究所にて訪問研究員として従事し，理論化学部門Stephen K. Gray教授のもと，多原子分子への応用が可能である遷移状態波束動力学計算の開発を実施。
1994年4月-現在
素反応過程の研究を中心に電子励起状態と反応動力学の研究を実施。特に，多自由度系への新展開を目指しプログラム開発を実施。一方，スーパーコンピュータの能力を活用し，機能分子，タンパク質の機能及び生理活性分子の探索を実施。

2015年-2016年　上智大学大学院　理工学研究科　理工学専攻　化学領域主任
2012年-2013年　上智大学大学院　学務委員会委員（理工委員）
2010年-2012年　上智大学大学院　理工学研究科　理工学専攻　化学領域主任
2012年 　上智大学　理工学部　推進委員
2012年-　上智大学　地球環境研究所員

(研究テーマ)
非断熱現象を利用した物質の機能発現と反応制御
分子高次系機能解明のための分子科学　－先端計測法の開拓による素過程的理解
光に応答する生体分子の非断熱動力学シミュレーション
温暖化関連ガス循環解析のアイソトポマーによる高精度化の研究（サブテーマ）理論計算によるアイソトポマー分別係数の決定
生体調整ペプチドの科学的基盤構築
アイソトポマーの計測・解析技術開発による物質循環解析
Photo-chemical reaction in condensed phase
生体分子の構造と光応答の相関に対する非断熱遷移動力学法によるアプローチ

(共同・受託研究希望テーマ)
フォトクロミック現象の理論的解明と応用

研究キーワード

 11

研究分野

 3

経歴

 4

学歴

 3

受賞

 2

論文

 134
  • H Tamura, S Nanbu, H Nakamura, T Ishida
    CHEMICAL PHYSICS LETTERS 401(4-6) 487-491 2005年1月  査読有り
    The overall energetics and the feature of reactive potential energy surfaces for the photochemical interconversion between cyclohexadiene (CHD) and all-cis-hexatriene (cZc-HT) have been investigated using the multireference configuration interaction (MRCI) calculations. The adiabatic and the diabatic potential energy surfaces of the ground and the excited states have been calculated along the Jacobi coordinates. The conical intersections among the states are estimated and the corresponding non-adiabatic transition probabilities are calculated using the semiclassical Zhu-Nakamura formula. The 1(1)B-2(1)A decay occurs by C-2-symmetry-breaking motion around the conical intersection. The non-adiabatic transition to 1(1)A occurs by; the motion toward the 5-membered ring. (C) 2004 Elsevier B.V. All rights reserved.
  • S Nanbu, MS Johnson
    JOURNAL OF PHYSICAL CHEMISTRY A 108(41) 8905-8913 2004年10月  査読有り筆頭著者責任著者
    The ultraviolet absorption cross sections of six isotopically substituted nitrous oxide species ((NNO)-N-14-N-14-O-16, N-14(14) (NO)-O-17,(NNO)-N-14-N-14-O-18,(NNO)-N-14-N-15-O-16,(NNO)-N-15-N-14-O-16, and (NNO)-N-15-N-15-O-16) were computed using the wave packet propagation technique to explore the influence of excited-state dynamics, transition dipole surface, and initial vibrational state. Three-dimensional potential energy surfaces for the electronic states of N2O related to the experimentally observed photoabsorption between 170 and 220 nm were calculated using the ab initio molecular orbital configuration interaction method. The transition dipole moment surfaces between these states were also calculated. Numerous wave packet simulations were carried out and used to calculate the temperature-dependent photodissociation cross sections of the six isotopically substituted species. The photolytic isotopic fractionation constants determined using the calculated cross sections are in good agreement with recent experiments. The results show that, in addition to the effect of the changed shape of the ground-state vibrational wave function with isotopic substitution, photodissociation dynamics play a central role in determining isotopic fractionation constants.
  • JI Choe, SH Lee, DS Oh, SK Chang, S Nanbu
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY 25(2) 190-194 2004年2月  査読有り
    The structures and complexation energies of penta-O-tert-butyl ester 1 of p-tert-butylcalix[5]arene toward a series of alkyl ammonium guests have been optimized by ab initio HF/6-31G method. The calculated complexation efficiencies of 1 for alkyl ammonium guests have been found to be similar to the values of previously reported debutylated-calix[5]arene 2. Calculation results show that both of the calix[5]aryl derivatives have much better complexation ability toward ammonium cation without alkyl group over other alkyl ammonium guests. The structural characteristics of the calculated complexes are discussed as a function of the nature of the alkyl substiments of the ammonium guests.
  • H Hosoya, S Yamabe, K Hashimoto, N Koga, T Matsushita, H Matsuzawa, S Minamino, U Nagashima, S Nanbu, T Nishikawa, K Takano, H Wasada, S Yabushita, S Yamamoto, K Morokuma, K Ohno, M Hada, K Honda, S Iwata, H Kashiwagi, S Nagase, H Nakatsuji, T Noro, S Obara, S Okazaki, Y Osamura, K Tanaka, K Yamashita
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 669 2004年2月  査読有り
    This is Supplement 22, i.e., the 2002 update of the book "Quantum Chemistry Literature Data Base-Bibliography of ab initio Calculations for 1978-1980", and contains 5612 literature references on ab initio calculations published in 2002.
  • Zhi-Hong Wang, Tsuneo Urisu, Shinkoh Nanbu, Jun Maki, G. Ranga Rao, Mutsumi Aoyagi, Hidekazu Watanabe, Kenta Ooi
    Physical Review B - Condensed Matter and Materials Physics 69(4) 2004年1月21日  査読有り
    Oxidation of Si(100) surfaces by H2O has been investigated on 2H+H2O/Si(100)−(2×1), H2O+Si(100)−(2×1), as well as H2O+H/Si(100)−(2×1) systems by infrared reflection absorption spectroscopy using CoSi2 buried metal layer substrates (BML-IRRAS). Three pairs of doublet bands assigned to the scissoring modes of adjacent and isolated SiH2 with zero, one, and two inserted back-bond oxygen atoms, respectively, have been reported. This report also has clearly shown the unique high sensitivity of BML-IRRAS for the perpendicular components in the fingerprint region, compared to the multiple internal reflection and the external transmission arrangements. Oxidation mechanisms have been proposed. In the 2H+H2O/Si(100) −(2×1) system, oxygen insertion into the back bond occurs easily. In the H2O+H/Si(100) system, however, the tunneling effect is important to reach the oxygen inserted state. © 2004 The American Physical Society.
  • H Watanabe, S Nanbu, ZH Wang, J Maki, T Urisu, M Aoyagi, K Ooi
    CHEMICAL PHYSICS LETTERS 383(5-6) 523-527 2004年1月  査読有り
    The reaction paths are analyzed, by an ab initio molecular orbital method, for the surface reaction systems 2H + H2O/Si(100)-(2 x 1) and H2O + H/Si(100)-(2 x 1), in which SiH2 Species with one or two oxygen atom-inserted back bonds have been observed as stable reaction products. The following results are obtained: The initial energy for the former system is 87.97 kJ/mol higher than the highest transition state energies with the HF/6-31 +G* level. In the latter system, the highest transition state is located 175.66 kJ/ mol higher than the initial energy, and tunneling effect plays an important role. (C) 2003 Elsevier B.V. All rights reserved.
  • Zhi-Hong Wang, Tsuneo Urisu, Shinkoh Nanbu, Jun Maki, G. Rao, Mutsumi Aoyagi, Hidekazu Watanabe, Kenta Ooi
    Physical Review B 69(4) 045309 2004年1月  査読有り
  • Ikuo Tokue, Katsuyoshi Yamasaki, Shinkoh Nanbu
    The Journal of chemical physics 119(12) 5882-5888 2003年9月  査読有り
  • Tokue Ikuo, Yamasaki Katsuyoshi, Nanbu Shinkoh
    Journal of chemical physics 119(12) 5874-5881 2003年9月  査読有り
  • S Minamino, JI Choe, SK Chang, F Mizutani, S Nanbu
    CHEMICAL PHYSICS LETTERS 374(5-6) 572-576 2003年6月  査読有り責任著者
    Theoretical infrared (IR) absorption spectra were calculated for p-tert-butylcalix[4]crown-6-ether (1) in the cone conformer and its ethyl ammonium complex. The IR spectra were obtained by restricted Hartree-Fock (RHF) calculations with the 6-31G basis set. For the purpose of an absorption band assignment on the host molecule, guest molecule, and complexes thereof, we discussed a way to distinguish a specific molecule by comparing the calculated vibrational spectra. The theoretical result for the host molecule I and its ethyl ammonium complex were preliminarily compared with the experimental result, and found that the calculated result agrees well with the features of the experimental spectra. (C) 2003 Elsevier Science B.V. All rights reserved.
  • JI Choe, SK Chang, M Satoshi, S Nanbu
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY 24(1) 75-80 2003年1月  査読有り
    The structures and complexation energies of penta-O-alkylated 1b and penta-O-tert-butyl ester le of p-tert-butylcalix[5]arene and their simplified structures (2b and 2e) toward a series of alkyl ammonium guests have been calculated by a semi-empirical AM I method. For AM I calculations, complexation efficiencies of the simplified host 2e are very similar to the values of host le. The complexes of simplified host;2e with alkyl ammonium ions also have been optimized by ab initio HF/6-31G method. The calculated complexation efficiencies for 2e by ab initio method have been found to be bigger in magnitude than the values obtained by AMI calculations for linear alkyl ammonium guests. Calculation results show that all of the calix[5]aryl derivatives investigated in this study have much better complexation ability toward ammonium cation without alkyl group compared with other alkyl ammonium guests. Ab initio calculations also well duplicate the molecular discriminating behaviors of calix[5]arene derivative 2e between butyl ammonium ions: n-BuNH3+ > iso-BuNH3+ > sec-BuNH3+> tert-BuNH3+.
  • NANBU SHINKOH
    Annual Review 2004 145-146 2003年1月  査読有り筆頭著者
  • Hideyuki Kamisaka, Hiroki Nakamura, Shinkoh Nanbu, Mutsumi Aoyagi, Wensheng Bian, Kiyoshi Tanaka
    Journal of Theoretical and Computational Chemistry 1(2) 285-293 2002年10月  査読有り
  • KAMISAKA HIDEYUKI, NAKAMURA HIROKI, NANBU SHINKOH, AOYAGI MUTSUMI, BIAN WENSHENG, TANAKA KIYOSHI
    Journal of Theoretical and Computational Chemistry 1(2) 275-284 2002年10月  査読有り
  • NANBU SHINKOH, AOYAGI MUTSUMI, KAMISAKA HIDEYUKI, NAKAMURA HIROKI, BIAN WENSHENG, TANAKA KYOSHI
    Journal of Theoretical and Computational Chemistry 1(2) 263-273 2002年10月  査読有り
  • Kensuke Harada, Keiichi Tanaka, Takehiko Tanaka, Shinkoh Nanbu, Mutsumi Aoyagi
    The Journal of Chemical Physics 117(15) 7041-7050 2002年7月  査読有り
  • Ikuo Tokue, Hiroyuki Tanaka, Katsuyoshi Yamasaki, Shinkoh Nanbu
    The Journal of Physical Chemistry A 106(25) 6068-6074 2002年6月  査読有り
  • JI Choe, SK Chang, S Nanbu
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY 23(6) 891-895 2002年6月  査読有り
    The structures and energies of p-tent-butylcalix[4]crown-6-ether (1) in various conformers and their alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. We have tried to obtain the relative affinity of partial-cone and 1,3-alternate conformers of 1 for alkyl ammonium guests by comparison with its cone-shaped analogue. We have also calculated the relative complexation efficiency of these host-guest complexes focusing on the binding sites of crown-6-ether moiety or benzene-rings pocket of the host molecule 1. These calculations revealed that the crown moiety has better complexation efficiency than upper rim part of calix[4]arene that is in similar trend to the cone-shaped complexes.
  • J Ouyang, K Yakushi, T Kinoshita, N Nanbu, M Aoyagi, Y Misaki, K Tanaka
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 58(8) 1643-1656 2002年6月  査読有り
    Infrared and Raman spectra of 2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene (BDT-TTP) and 1,3,4,6-tetrathiapentalene-2,5-dione (TTP-DO) are reported. The vibrational modes of TTP-DO are assigned with the aid of the depolarization ratio of solution Raman spectra, polarized reflection spectra and polarized Raman spectra. A D-2h symmetry is assumed for the BDT-TTP molecule and its in-plane fundamental vibrations are assigned with the aid of the polarization ratio and the correlation with TTP-DO, tetrathiafulvalene (TTF), tetramethyl tetrathiafulvalene (TMTTF) and bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF). Normal coordinate calculation with a modified internal valence force field was carried out for the in-plane fundamental vibrations of TTP-DO and BDT-TTP. Ab initio calculations of the normal modes of BDT-TTP0 and BDT-TTP+ are compared with the empirical analysis. (C) 2002 Elsevier Science B.V. All rights reserved.
  • JI Choe, SK Chang, SW Ham, S Nanbu, M Aoyagi
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY 22(11) 1248-1254 2001年11月  査読有り
    The conformations and energies of p-tert-butylcalix[4]crown-6-ether (1) and its alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. The cone conformation was found to be most stable for free host 1. We have determined the binding site of these host-guest complexes focusing on the crown-6-ether or p-tert-butylcalix[4]arene pocket of the cone conformation of host molecule 1. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety of cone conformation. The complexation energy calculations revealed that the ammonium cation without alkyl group showed the highest complexation efficiency when combined with host 1, that is in satisfactory agreement with the experimental results.
  • C. Miron, M. Simon, P. Morin, NANBU SHINKOH, N. Kosugi, S. L. Sorensen, A. Naves, de Brito, M. N. Piancastelli, O. Björneholm, R. Feifel, M. Bässler, S. Svensson
    The Journal of Chemical Physics 115(2) 864-868 2001年1月  査読有り
  • S Skokov, T Tsuchida, S Nanbu, JM Bowman, SK Gray
    JOURNAL OF CHEMICAL PHYSICS 113(1) 227-236 2000年7月  査読有り
    Wave packet calculations, using direct and damped-L-2 real propagation methods, of initial state-resolved and cumulative reaction probabilities for the O(P-3)+HCl((1)Sigma(+))--> OH((2)Pi)+Cl(P-2) reaction are reported. Results are obtained using the recently developed "S4" potential surface of Ramachandran and co-workers and, for comparison, the earlier Koizumi, Schatz, and Gordon (KSG) potential energy surface. Most calculations are for total angular momentum J=0, although some J > 0 centrifugal sudden results are also obtained. The thermal rate constant and the rate constant for HCl(v=1) are obtained from the J=0 cumulative reaction probability and J-K-shifting, using standard transition-state rotation constants. This type of shifting is justified by examining limited centrifugal sudden calculations. The S4 surface is shown to yield some surprising results. For example, despite a significantly higher ground state adiabatic barrier than the KSG surface, the thermal rate constant is not significantly different from one obtained with the KSG surface, although the one for the vibrationally excited HCl is. (C) 2000 American Institute of Physics. [S0021- 9606(00)30824-8].
  • S Nanbu, SK Gray, T Kinoshita, M Aoyagi
    JOURNAL OF CHEMICAL PHYSICS 112(13) 5866-5876 2000年4月  査読有り筆頭著者
    Global, ab initio potential energy surfaces for HCP in its ground 1 (1)Sigma(+) (1 (1)A') and low-lying excited 1 (1)A ", 2 (1)A', and 1 (1)Delta(2 (1)A ") electronic states are determined. The multireference configuration interaction method at the double zeta with polarization basis set level is used, although some calculations augmented with diffuse functions are also discussed. Numerous quantum mechanical rovibrational states are then obtained for these surfaces, with emphasis on those corresponding to excited electronic state levels which have not been studied theoretically before. The results agree reasonably well with available experimental data for the 1 (1)A " state. Furthermore, the presence of certain local minima on the 1 (1)A " and 2 (1)A' surfaces leads to one new series of levels on the 1 (1)A " surface, and two new series on the 2 (1)A' surface. (C) 2000 American Institute of Physics. [S0021-9606(00)30413-5].
  • T Nishikawa, T Kinoshita, S Nanbu, M Aoyagi
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 461 453-461 1999年4月  査読有り
    The C-2, D-2, and D-2d isomers of C-84 fullerene were investigated by ab initio molecular orbital calculations. Optimized geometries, relative stabilities, and Vibrational spectra of 11 isomers are determined by Hartree-Fock calculations with STO-3G, 3-21G, and D95V basis sets. For the purpose of an assignment on the C-84 structures, we discussed a way to distinguish a specific isomer by comparing the calculated vibrational spectra. (C) 1999 Elsevier Science B.V. All rights reserved.
  • T Suzuki, H Katayanagi, S Nanbu, M Aoyagi
    JOURNAL OF CHEMICAL PHYSICS 109(14) 5778-5794 1998年10月  査読有り
    The speed, angular, and alignment distributions of S(D-1(2)) atoms from the ultraviolet photodissociation of OCS have been measured by a photofragment imaging technique. From the excitation wavelength dependence of the scattering distribution of S(D-1(2)), the excited slates accessed by photoabsorption were assigned to the A' Renner-Teller component of the (1)Delta and the A"((1)Sigma(-)) states. It was found that the dissociation from the A' state gives rise to high- and low-speed fragments, while the A" slate only provides the high-speed fragment. In order to elucidate the dissociation dynamics, in particular the bimodal speed distribution of S atoms, two-dimensional potential energy surfaces of OCS were calculated fur the C-S stretch and bending coordinates by nb initio molecular orbital (MO) configuration interaction (CI) method. Conical intersections of (1)Delta and (1)Sigma(-) with (1)Pi were found as adiabatic dissociation pathways. Wave packet calculations on these adiabatic surfaces, however, did not reproduce the low-speed component of S(D-1(2)) fragments. The discrepancy regarding the slow S atoms was attributed to the dissociation induced by nonadiabatic transition from A'((1)Delta) to A'((1)Sigma(+)) in the bending coordinate. This hypothesis was confirmed by wave packet calculations including nonadiabatic transitions. The slow recoil speed of S atoms in the nonadiabatic dissociation channel is due to more efficient conversion of bending energy into CO rotation than the adiabatic dissociation on the upper slate surface. By analyzing the experimental data, taking into account the alignment of S(D-1(2)) atoms, we determined the yield of the nonadiabatic transition from the A'((1)Delta) to the ground states to be 0.31 in the dissociation at 223 nm. Our theoretical model has predicted a prominent structure in the absorption spectrum due to a Feshbach resonance in dissociation, while an action spectrum of jet-cooled OCS measured by monitoring S(D-1(2)) exhibited only broad structure, indicating the limitation of our model calculations. (C) 1998 American Institute of Physics.
  • S Nanbu, H Nakamura, FO Goodman
    JOURNAL OF CHEMICAL PHYSICS 107(14) 5445-5459 1997年10月  査読有り筆頭著者
    A new idea of molecular switching is presented, The idea is based on the intriguing phenomenon of complete reflection, which occurs in a two-state potential curve crossing of the nonadiabatic tunneling type. Complete switching of transmission is theoretically possible in one-dimensional systems by introducing impurities in the system. The basic semiclassical theory is presented, and the phenomenon of complete reflection is clearly interpreted and numerically demonstrated, An idea of an energy filter to facilitate the switching efficiently is also introduced. The possibility of bound states in the continuum is also clarified, This new molecular switching is numerically realized by the wave packet propagation. (C) 1997 American Institute of Physics.
  • S Nanbu, S Minamino, M Aoyagi
    JOURNAL OF CHEMICAL PHYSICS 106(19) 8073-8083 1997年5月  査読有り筆頭著者
    Potential energy surfaces for the ground and two low-lying electronically excited states of CaNC/ CaCN, are calculated using the ab initio molecular orbital (MO) configuration interaction (CI) method. The absorption and emission spectra of the system are computed by performing time-dependent quantum dynamical calculations on these surfaces. The most stable geometries for the two lowest lying 1(2) Sigma(+) and 1(2) Pi electronic states correspond to the calcium isocyanide (CaNC) structure. These two states are characterized by ionic bonding and the potential energy curves along the bending coordinate are relatively isotropic. The result of our wave packet dynamics shows that the characteristics of the experimental spectra observed by the laser-induced fluorescence spectroscopy can be explained by the Renner-Teller splitting. (C) 1997 American Institute of Physics.
  • S NANBU, M GOMYO, S IWATA
    CHEMICAL PHYSICS 184(1-3) 97-106 1994年6月  査読有り筆頭著者
    Potential energy surfaces for electronic ground and four excited states of the fluoroformyl radial, FCO, were calculated with the ab initio molecular orbital (MO) configuration interaction (CI) method. The electronic transition related with progressions I and II in the photoabsorption spectra observed by Jacox [J. Mol. Spectry. 80 (1980) 257] was found to be the 1 2A''(1 2PI) <-- 1 2A' transition, and the pathway of the photodissociation, FCO (1 2A') + hnu --> CO(1SIGMA+) + F(2P), with a threshold near 280 nm, was clarified.
  • 長嶋雲兵, 南部伸孝, 西本史雄, 福島伸弘
    情報処理学会研究報告. [ハイパフォーマンスコンピューティング] 93(33) 29-36 1993年4月  
  • M HIYAMA, S NANBU, S IWATA
    CHEMICAL PHYSICS LETTERS 192(5-6) 443-450 1992年5月  査読有り
    The rare gas-alkali molecular ions, (HeLi)+, (HeNa)+ and (HeK)+, are investigated with the ab initio MO CI method. The first excited singlet state of the three diatomic ions is the charge-transfer 2 1-SIGMA+ state and it forms an excimer. The simulated theoretical emission spectrum from the first excited state of HeLi+, HeNa+, and HeK+ has a single narrow peak at 66.97, 65.50 and 63.04 nm (from v' = 0), respectively. The corresponding peaks observed by Petkau et al. are 66.78, 65.76, and 63.82 nm. Because a competitive pathway is found in the excited singlet state of HeK+, HeNa+ is the rare-gas-alkali-metal diatomic ion which shows the shortest wavelength emission among these possible candidates for VUV lasing systems. The calculated lifetimes of HeLi+. HeNa+ and HeK+ are 2.7, 2.8 and 3.3 ns, respectively.
  • S NANBU, S IWATA
    JOURNAL OF PHYSICAL CHEMISTRY 96(5) 2103-2111 1992年3月  査読有り筆頭著者
    Potential energy surfaces for electronic ground and excited states of HOCl, which are related to the experimentally observed photoabsorption between 400 and 200 nm, were calculated with the ab initio molecular orbital (MO) configuration interaction (CI) method. The transition dipole moment surfaces between these states were also calculated. Two types of model calculations were carried out for evaluation of the theoretical photodissociation cross section. Theoretical spectra exhibit two peaks at about 335 and 245 nm. They are in better agreement with the experimental results than those in the previous study (Nambu, S.; et al. Chem. Phys. 1989, 135, 75). The present calculation supports the assumption that the HOCl molecule in the stratosphere may contribute to ozone depletion. The rotational state distributions of the product OH(2-PI) were explored with classical trajectory calculations. The rotational state distributions are dependent on the excited state.
  • Suehiro Iwata, Shinkoh Nanbu, Hideki Kitajima
    The Journal of Chemical Physics 94(5) 3707-3714 1991年  査読有り
    Two of the ionic rare-gas alkali molecules, (Ne+Li)+ and (Ar+Li)+, were studied with ab initio calculations. The first and second excited singlet states 2 1Σ+ and 1 1Π of both ions form excimers. The simulated emission spectrum from 2 1Σ+ of NeLi+ peaks at 78.3 nm, and that from 1 1Π peaks at 78.5 nm, while the recently observed experimental peak is 80.3 nm. The theoretical spectral profile is also in good agreement with the experimental one. The radiative lifetimes of the corresponding excited states (υ′ = 0) are 2.6 and 4.3 ns, respectively. For ArLi+, the theoretical spectrum from both excited states is 119.8 nm, while the experimental one is 124.7 nm. The lifetimes are 4.5 ns for 2 1Σ+ and 23 ns for 1 1Π. © 1991 American Institute of Physics.
  • S NAMBU, K NAKATA, S IWATA
    CHEMICAL PHYSICS 135(1) 75-83 1989年7月  査読有り
  • N SATO, S NANBU, S IWATA
    CHEMICAL PHYSICS LETTERS 146(3-4) 275-279 1988年5月  査読有り

MISC

 9
  • 杉山数馬, 吉永竜平, 橋本剛, 南部伸孝, 早下隆士, 欅田英之, 江馬一弘
    応用物理学会春季学術講演会講演予稿集(CD-ROM) 67th 2020年  
  • 羽根田涼, 杉山数馬, 藤澤真友子, 欅田英之, 江馬一弘, 橋本剛, 早下隆士, 南部伸孝
    分子科学討論会講演プログラム&要旨(Web) 12th 2018年  
  • Toshimasa Ishida, Shinkoh Nanbu, Hiroki Nakamura
    INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY 36(2) 229-285 2017年  査読有り招待有り
    It is now confirmed that the Zhu-Nakamura (ZN) theory of nonadiabatic transition is useful to investigate various nonadiabatic chemical dynamics. The theory, being one-dimensional, presents a whole set of analytical formulas that enables us to treat the dynamics efficiently. It is also quite significant that classically forbidden transitions can be dealt with analytically. The theory can be combined with the trajectory surface hopping (TSH) method (ZN-TSH) and is demonstrated to be useful to clarify the dynamics of not only simple tri-atomic reactions but also large chemical systems. The whole set of analytical formulas directly applicable to practical systems is summarised and the applications to polyatomic systems are illustrated. Examples of polyatomic molecules are H2SO4, NH3, indolylmaleimide, cyclohexadiene (CHD), and retinal. The Fortran code for the whole set of ZN formulas is provided in Appendix for the convenience of a reader who is interested in using them. The ZN-TSH method can be combined with the QM/MM method to clarify reaction dynamics in the surrounding environment. This is named as ZN-QM/MM-TSH. The particle-mesh Ewald (PME) method can also be combined with ZN-TSH to clarify reaction dynamics in solutions. This is named as ZN-PME-TSH. Formulations of these methods are presented together with practical applications. Examples treated by ZN-QM/MMTSH are photoisomerization dynamics of retinal chromophore embedded in the protein environment. The differences in the isomerization mechanisms between rhodopsin and isorhodopsin are made clear. The faster and more efficient isomerization of rhodopsin compared to isorhodopsin is nicely reproduced. Examples of reactions in solutions are photoisomerizations of retinal and CHD. The experimentally observed long life time of the excited state of retinal is reproduced and is found to be due to the long-range solvation effect. The solvent dependent branching ratios of CHD: hexatriene (HT) are clarified for the ethanol and hexane solvents by the ZN-PME-TSH method. Both ZN-QM/MM-TSH and ZN-PME-TSH are thus demonstrated to be promising methods to deal with a wide range of nonadiabatic dynamics in large chemical and biological systems.
  • 赤間 知子, 小林 理, 南部 伸孝, 武次 徹也
    ケモインフォマティクス討論会予稿集 2016 P10 2016年  
    時間依存Schrödinger方程式やその近似式は、実時間発展により超高速現象である電子ダイナミクスを記述できる。しかし、これらの時間微分方程式を解くための時間発展の計算は、高いコストを要することが多く、これまで適用が限られていた。一方、核波束ダイナミクスの分野では、Chebyshev多項式の3項間漸化式を用いて時間発展を行う実核波束発展法が開発され、計算コストの大幅な削減に成功している。そこで本研究では、実核波束発展法を参考に、効率的な時間発展法として3項間漸化式(3TRR)法を開発した。3TRR法では、演算子変換の導入によって導かれる3項間漸化式を用いて、変換されたエネルギー・時間軸上で効率的に計算を行う。元のエネルギーと時間を得るのに必要な逆変換の式の導出も行った。3TRR法を、電子ダイナミクスを記述するRT-TDHF/TDDFT計算に適用し、計算の効率化を目指した。
  • Shinkoh Nanbu, Toshimasa Ishida, Hiroki Nakamura
    CHEMICAL SCIENCE 1(6) 663-674 2010年  査読有り招待有り筆頭著者責任著者
    A variety of chemical phenomena are governed by non-adiabatic transitions at conical intersections of potential energy surfaces, if not directly, but indirectly in the midst of the processes. In other words, the non-adiabatic transition makes one of the most significant key mechanisms in chemical dynamics. Since the basic analytical theory is now available to treat the transitions, it is possible to comprehend the dynamics of realistic chemical and biological systems with the effects of transitions taken into account properly. Another important quantum mechanical effect of tunneling can also be taken into account. Furthermore, it becomes feasible to control chemical dynamics by controlling the non-adiabatic transitions at conical intersections, and also to develop new molecular functions by using peculiar properties of non-adiabatic transitions. These may be realized, if we apply appropriately designed laser fields. This perspective review article explains the above mentioned ideas based on the authors' recent activities. The non-adiabatic chemical dynamics is expected to open a new dimension of chemistry.
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