Ab initio molecular dynamics simulation of dissociative recombination reaction of interstellar molecules

• Project/Area Number: 18350001
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Hokkaido University
• Principal Investigator: TAKETSUGU Tetsuya Hokkaido University, 大学院・理学研究院, 教授 (90280932)
• Project Period (FY): 2006 – 2008
• Project Status: Completed (Fiscal Year 2008)
• Budget Amount: ¥9,030,000 (Direct Cost: ¥8,100,000、Indirect Cost: ¥930,000); Fiscal Year 2008: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000); Fiscal Year 2007: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000); Fiscal Year 2006: ¥5,000,000 (Direct Cost: ¥5,000,000)
• Keywords: 反応動力学 / 星間分子 / 解離性再結合反応 / 励起状態 / 非断熱遷移 / 第一原理シミュレーション / 状態平均CASSCF / スピン多重度 / AIMD計算 / 非断熱領域 / 状態遷移 / CH3+ / 第一原理分子動力学 / H3O+ / 同位体効果 / Rydberg状態

Research Abstract

電子励起状態に適用可能な、Tullyの状態遷移アルゴリズムを実装したabinitio分子動力学プログラムを開発し、星間分子の解離性再結合反応HCNH+, H_3O^+, HD_2O^+, CH_3^+, (H_2O)_2H^+へと適用して、解離生成物の分岐比、動的反応経路、反応ダイナミクスの解明を行った。

Research Products

• [Journal Article] Ab initio QM / MM excited-state molecular dynamics study of coumarin 151 in water solution (2009)
  • Author(s): 喜名大輔
  • Journal Title: International J. Quantum Chemistry (印刷中)
  • Peer Reviewed
• [Journal Article] An ab initio molecular dynamics study on the dissociative recombination reaction of HD_2O^++e^- (2008)
  • Author(s): M. Kayanuma, T. Taketsugu, and K. Ishii
  • Journal Title: Theor. Chem. Accounts 120 Pages: 191-198
  • Peer Reviewed
• [Journal Article] An ab initio molecular dynamics study on the dissociative recombinati on of HD_2O^++e^- (2008)
  • Author(s): 栢沼愛
  • Journal Title: Theor. Chem. Accounts 120 Pages: 191-198
  • Peer Reviewed
• [Journal Article] Spectroscopic Tracking of Structural Evolution in Ultrafast Stilbene Photoisomerization (2008)
  • Author(s): 竹内佐年
  • Journal Title: Science 322 Pages: 1073-1077
  • Peer Reviewed
• [Journal Article] Ab initio study of KN (2007)
  • Author(s): K. Ishii, T. Taketsugu, and K.Yamashita
  • Journal Title: J.Chem. Phys. 127 Pages: 194307-194307
  • Peer Reviewed
• [Journal Article] Fermi resonance in CO2: a combined electronic coupled-cluster and vibrational configuration-interaction prediction (2007)
  • Author(s): Valerie Rodriguez-Garcia
  • Journal Title: J. Chem. Phys. 126 Pages: 124303-124303
  • Peer Reviewed
• [Journal Article] Theoretical study of the simplest Xe-containing molecule: HXeH (2007)
  • Author(s): Toshiyuki Takayanagi
  • Journal Title: Chem. Phys. Lett. 446 Pages: 14-19
  • Peer Reviewed
• [Journal Article] Ab initio study of KN (2007)
  • Author(s): Keisaku Ishii
  • Journal Title: J. Chem. Phys. 127 Pages: 194307-194307
  • Peer Reviewed
• [Journal Article] Theoretical elucidation of the unusually high[HNC]/[HCN]abundance ratio in interstellar space : two-dimensional and two-state quantum wave packet dynamics study on the branching ratio of the dissociative recombination reaction HCNH^++e^-→HNC/HCN+H (2006)
  • Author(s): K. Ishii, A. Tajima, T. Taketsugu, and K. Yamashita
  • Journal Title: Astrophys. J. 636 Pages: 927-931
  • Peer Reviewed
• [Journal Article] Reduced-dimensionality and direct trajectory calculations for the C(^3P_J)+NH2(^2B_2)reaction (2006)
  • Author(s): T. Takayanagi and T. Taketsugu
  • Journal Title: Chem. Phys. Lett. 417 Pages: 143-148
  • Peer Reviewed
• [Journal Article] Ab initio surface hopping simulation on dissociative recombination of H_3O^+ (2006)
  • Author(s): M. Kayanuma, T. Taketsugu, and K. Ishii
  • Journal Title: Chem. Phys. Lett. 418 Pages: 511-518
  • Peer Reviewed
• [Journal Article] Ab initio prediction of the spectroscopic constants of NaN : Another potential candidate for a new Na-bearing interstellar molecule (2006)
  • Author(s): K. Ishii, T. Taketsugu, and K. Yamashita
  • Journal Title: Chem. Phys. Lett. 427 Pages: 1-4
  • Peer Reviewed
• [Journal Article] Theoretical elucidation of the unusually high [HNC]/[HCN] abundance ratio in interstellar space : two-dimensional and two-state quantum wave packet dynamics study on the branching ratio of the dissociative recombination reaction HCNH^++ e^-→HNC/HCN + H (2006)
  • Author(s): K.Ishii
  • Journal Title: Astrophys. J 636 Pages: 927-931
• [Journal Article] Reduced-dimensionality and direct trajectory calculations for the C(^3P_J)+ NH_2(^2B_2) reaction (2006)
  • Author(s): T.Takayanagi
  • Journal Title: Chem. Phys. Lett. 417 Pages: 143-148
• [Journal Article] Ab initio surface hopping simulation on dissociative recombination of H_3O^+ (2006)
  • Author(s): M.Kayanuma
  • Journal Title: Chem. Phys. Lett. 418 Pages: 511-518
• [Journal Article] Highly accurate potential energy and dipole moment surfaces for vibrational state calculations of methane (2006)
  • Author(s): C.Oyanagi
  • Journal Title: J. Chem. Phys. 124
• [Journal Article] Ab initio prediction of the spectroscopic constants of NaN : Another potential candidate for a new Na-bearing interstellar molecule (2006)
  • Author(s): K.Ishii
  • Journal Title: Chem. Phys. Lett. 427 Pages: 1-4
• [Journal Article] Theoretical prediction of noble gas compounds : Ng-Pd-Ng and Ng-Pt-Ng (2006)
  • Author(s): Y.Taketsugu
  • Journal Title: J. Chem. Phys. 125
• [Presentation] 量子化学計算に基づく励起状態ダイナミクスへのアプローチ (2009)
  • Author(s): 武次徹也
  • Organizer: 新化学発展協会先端化学技術部会コンピュータケミストリー分科会講演会
  • Place of Presentation: 東京
  • Year and Date: 2009-03-10
• [Presentation] ab initio分子動力学法による励起状態ダイナミックスと電極反応への応用の可能性 (2009)
  • Author(s): 武次徹也
  • Organizer: 次世代ナノ・燃料電池「連続研究会」
  • Place of Presentation: 札幌
  • Year and Date: 2009-03-09
• [Presentation] 第一原理反応動力学の今後の展望 (2009)
  • Author(s): 武次徹也
  • Organizer: 特定領域研究「実在系の分子理論」研究会「理論化学・分子科学の学術動向と今後
  • Place of Presentation: 東京
• [Presentation] 励起状態反応ダイナミクスと光化学への応用 (2009)
  • Author(s): 武次徹也
  • Organizer: 計算科学研究センターワークショップ「次世代理論化学の新展開と超並列計算への挑戦」
  • Place of Presentation: 岡崎
• [Presentation] 計算分子分光学の最近の展開 (2008)
  • Author(s): 武次徹也
  • Organizer: 平成20年度日本分光学会年次講演会シンポジウム
  • Place of Presentation: 仙台
  • Year and Date: 2008-11-19
• [Presentation] Ab initio分子動力学法による励起反応ダイナミクスへのアプローチ (2008)
  • Author(s): 武次徹也
  • Organizer: 第1回東海理論化学研究会
  • Place of Presentation: 岐阜
  • Year and Date: 2008-08-11
• [Presentation] Ab initiomolecular dynamics simulation on the dissociative recombination reaction of CH_3^+ (2008)
  • Author(s): T. Taketsugu, Y. Kobayashi, A. Nakayama, T. Noro, and K. Ishii
  • Organizer: 2nd International Symposium on Molecular Theory for Real Systems
  • Place of Presentation: Okazaki
• [Presentation] Ab initio Molecular Dynamics Approach to dissociative recombination reactions (2008)
  • Author(s): T. Taketsugu, Y. Kobayashi, A. Nakayama, T. Noro, M. Kayanuma, and K. Ishii
  • Organizer: Workshop for Interstellar Matter 2008
  • Place of Presentation: Sapporo
• [Presentation] 量子化学計算に基づく励起反応ダイナミクスへのアプローチ (2008)
  • Author(s): 武次徹也
  • Organizer: 理研シンポジウム : 原子衝突から生体分子分析まで拡がる化学反応研究の最前線
  • Place of Presentation: 和光
• [Presentation] Ab initio分子動力学法による励起反応ダイナミクスへのアプローチ (2008)
  • Author(s): 武次徹也
  • Organizer: 第5回AMO討論会
  • Place of Presentation: 八王子
• [Presentation] Ab initio分子軌道法によるアルカリ金属窒化物の分光学定数の理論的予測 (2008)
  • Author(s): 石井啓策、野呂武司、武次徹也、山下晃一
  • Organizer: 第11回理論化学討論会
  • Place of Presentation: 日吉
• [Presentation] Ab initio分子動力学法による解離性再結合反応CH_3^++e^-のダイナミクスの研究 (2008)
  • Author(s): 小林雄太、中山哲、野呂武司、石井啓策、武次徹也
  • Organizer: 第24回化学反応討論会
  • Place of Presentation: 札幌
• [Presentation] Ab initio分子動力学法による解離性再結合反応CH_3^++e^-のダイナミクスの研究 (2008)
  • Author(s): 小林雄太、中山哲、野呂武司、石井啓策、武次徹也
  • Organizer: 第2回分子科学討論会
  • Place of Presentation: 福岡
• [Presentation] Ab initio励起状態分子動力学手法の開発と応用 (2008)
  • Author(s): 武次徹也
  • Organizer: 特定領域研究「実在系の分子理論」A01, A03班合同研究交流会
  • Place of Presentation: 京都
• [Presentation] Ab initio Molecular Dynamics Approach to Excited-State Reactions (2008)
  • Author(s): T. Taketsugu
  • Organizer: Hokudai-TORIJIN-JUSTIPEN-EFES workshop
  • Place of Presentation: Onuma
• [Presentation] Ab initio Molecular Dynamics Approach to Excitpd-State Reactions (2008)
  • Author(s): 武次徹也
  • Organizer: Hokudai-TORIJIN-JUSTIPEN-EFES workshop
  • Place of Presentation: 大沼
• [Presentation] 励起状態反応動力学シミュレーション (2007)
  • Author(s): 武次徹也
  • Organizer: 第5回Hokudai Simulation Salon Workshop
  • Place of Presentation: 札幌
  • Year and Date: 2007-03-16
• [Presentation] Ab initio Molecular Dynamics Approach to Chemical Reactions in Excited States (2007)
  • Author(s): T. Taketsugu
  • Organizer: Molecular Science of Ultrafast Electronic Dynamics
  • Place of Presentation: Sendai
• [Presentation] Ab initio Molecular Dynamics Approach to Excited State Reactions (2007)
  • Author(s): T. Taketsugu
  • Organizer: Progress in advanced chemistry : The 3rd Nanjing-Hokkaido University Joint Symposium
  • Place of Presentation: Nanjing
• [Presentation] 励起状態ダイナミックスにむけたab initio分子動力学法の開発と応用 (2007)
  • Author(s): 武次徹也
  • Organizer: 特定領域研究「実在系の分子理論」公開シンポジウム
  • Place of Presentation: 東京
• [Presentation] Ab initio分子動力学法による励起状態ダイナミクス (2007)
  • Author(s): 武次徹也
  • Organizer: 第100回触媒討論会
  • Place of Presentation: 札幌
• [Presentation] 解離性再結合反応CH_3^++e^-のab initio分子動力学シミュレーション (2007)
  • Author(s): 武次徹也、小林雄太、中山哲、野呂武司、石井啓策
  • Organizer: 第10回理論化学討論会
  • Place of Presentation: 名古屋
• [Presentation] Abinitio分子軌道法によるNaN, MgN, KN, CaNの分光学定数の理論的予測 (2007)
  • Author(s): 石井啓策、武次徹也、山下晃一
  • Organizer: 第7回分子分光研究会
  • Place of Presentation: 東京
• [Presentation] Ab initio surface hopping simulations on the dissosiative recombination reactions (2007)
  • Author(s): T. Taketsugu, Y. Kobayashi, A.Nakayama, T. Noro, and K. Ishii
  • Organizer: International Symposium on Molecular Theory for Real Systems
  • Place of Presentation: Kyoto
• [Presentation] Abinitio分子軌道法によるNaN, MgN, KN, CaNの分光学定数の理論的予測 (2007)
  • Author(s): 石井啓策、武次徹也、山下晃一
  • Organizer: 第10回理論化学討論会
  • Place of Presentation: 名古屋
• [Presentation] 解離性再結合反応CH_3^++e^-に関する理論的研究 (2007)
  • Author(s): 小林雄太、中山哲、野呂武司、石井啓策、武次徹也
  • Organizer: 第23回化学反応討論会
  • Place of Presentation: 神戸
• [Presentation] 非断熱遷移を考慮した解離性再結合反応CH_3^++e^-のab initioダイナミクスシミュレーション (2007)
  • Author(s): 小林雄太、中山哲、野呂武司、石井啓策、武次徹也
  • Organizer: 第1回分子科学討論会
  • Place of Presentation: 仙台
• [Presentation] Ab initio Molecular Dynamics Approach to Excited State Reactions (2007)
  • Author(s): Tetsuya Taketsugu
  • Organizer: Progress in advanced chemistry
  • Place of Presentation: Nanjing
• [Presentation] Nonadiabatic ab initio molecular dynamics approach and its applications (2006)
  • Author(s): T. Taketsugu
  • Organizer: The International Congress of Quantum Chemistry(ICQC)Satellite Symposium "Chemical Accuracy and Beyond-Electron Correlation, DFT, and Breakdown of Born-Oppenheimer Scheme"
  • Place of Presentation: Tokyo
• [Presentation] Ab initio surface hopping simulation on interstellar dissociative recombination reactions (2006)
  • Author(s): T. Taketsugu
  • Organizer: Japan-China Joint Symposium on Modern Chemistry
  • Place of Presentation: Sapporo
• [Presentation] 非断熱遷移を考慮したabinitio分子動力学法による星間分子解離性再結合反応のダイナミクス (2006)
  • Author(s): 武次徹也
  • Organizer: 星間物質ワークショップ
  • Place of Presentation: 札幌
• [Presentation] 量子化学計算に基づく分子動力学と分光学~星間分子の励起ダイナミクスから希ガス化合物の理論予測まで (2006)
  • Author(s): 武次徹也
  • Organizer: 日本コンピュータ化学会
  • Place of Presentation: 函館
• [Presentation] Theoretical elucidation of the unusually high[HNC]/[HCN]abundance ratio in interstellar space : Two-and two-state quantum wavepacket dynamcis study on thedimensional branching ratio of the dissociative recombination reactionHCNH^++e^- (2006)
  • Author(s): K. Ishii, T. Taketsugu, and K.Yamashita
  • Organizer: The International Congress of Quantum Chemistry(ICQC)Satellite Symposium "Chemical Accuracy and Beyond-Electron Correlation, DFT, and Breakdownof Born-Oppenheimer Scheme"
  • Place of Presentation: Tokyo
• [Presentation] Nonadiabatic ab initio molecular dynamics approach and its applications (2006)
  • Author(s): T. Taketsugu
  • Organizer: XIIth ICQC
  • Place of Presentation: Kyoto
• [Presentation] Ab initio surface hopping simulation on dissociative recombination of H_3O^++e^- and HD_2O^++e^- (2006)
  • Author(s): M. Kayanuma, T. Taketsugu, and K.Ishii
  • Organizer: XIIth ICQC
  • Place of Presentation: Kyoto
• [Presentation] Theoretical elucidation of the unusually high[HNC]/[HCN]abundance ratio in interstellar space : Two-and two-state quantum wavepacket dynamcis study on thedimensional branching ratio of the dissociative recombination reactionHCNH^++e^- (2006)
  • Author(s): K. Ishii, T. Taketsugu, and K.Yamashita
  • Organizer: XIIth ICQC
  • Place of Presentation: Kyoto
• [Book] すぐできる量子化学計算ビギナーズマニュアル (2006)
  • Author(s): 武次徹也
  • Total Pages: 230
  • Publisher: 講談社サイエンティフィク