1992 Fiscal Year Annual Research Report

量子化学計算による星間分子の構造と化学反応の理論的予測

Research Project

Project/Area Number	04233103
Research Institution	Ochanomizu University
Principal Investigator	平野恒夫お茶の水女子大学, 理学部, 教授 (40011027)
Co-Investigator(Kenkyū-buntansha)	山下晃一基礎化学研究所, 主任研究員 (40175659) 長村吉洋立教大学, 理学部, 教授 (50160841) 岩田末廣慶応義塾大学, 理工学部, 教授 (20087505) 田中皓電気通信大学, 自然科学系列, 教授 (00000860) 長嶋雲兵お茶の水女子大学, 理学部, 助教授 (90164417)
Keywords	星間分子 / ab initio分子軌道法 / 分子構造 / 回転定数 / イオン分子反応 / 量子化学 / 励起状態 / 理論計算
Research Abstract	実験および観測グループとの連携のもとに,重要と思われてる星間分子候補の構造や反応機構をab initio分子軌道法を用いた量子化学計算によって明らかにするのが本研究班の目的である。本年度の研究成果を列挙すると,1.星間分子候補として含Si,含Mg化合物の構造と電子状態の理論計算による予測を行った。特に,新化合物MgNC( ^2Σ)のBoが5939MHzであることを計算で予測し、7年越しの未同定ライン5966.9MHzがMgNCによるものと結論づけた川口ら(実験班)のマイクロ波実験を支援することが出来た。(平野,長嶋)2.c-C_3Hのポテンシャル曲面,CCPの平衡構造,MgSiの基底状態と第一励起状態などの計算を行った。また,電子相関の効率的な取り込み方法としてのMRCPA法を開発した。(田中)3.FCOラジカルの光吸収と光解離の理論計算,SiNNHおよびSiCOH,SiNOラジカルの異性体など未同定ラインの候補分子の電子構造,分子構造を理論的に予測した。(岩田)4.C_2S,C_3S,C_2S^+,C_3S^+の安定構造が直線形であること,C_3Sには環状構造は存在しないことを計算で予測した。また,S^+とCHの反応では途中で励起状態を生成するので何らかの電子遷移が必要なこと,CS^+とH_2,C_2S^+とH_2の反応ではエネルギー障壁が存在しないことを理論計算で明らかにした。(長村)5.C_2H_2や,C_3H^++H_2のイオン分子反応における反応径路と反応速度を量子化学計算と位相空間統計理論を用いて理論的に計算した。また,HCO^+の電子状態を計算し、レナーテラー効果を考慮したc^1Π状態への吸収スペクトルを予測した。(山下)

Research Products
(16 results)

All Other

All Publications (16 results)

[Publications] K.Kawaguchi,E.Kagi,T.Hirano,S.Takano,and S.Saito: "Laboratory spectroscopy of MgNC:The first radioastro-nomical identification of Mg-bearing molecule." Astrophys.J. 406. L39-42 (1993)
[Publications] K.Ishii,T.Hirano,U.Nagashima,B.Weis,and K.Yamashita: "An ab initio prediction of the spectroscopic constants of MgNC: The first Mg-bearing molecule in space." Astrophys.J. 406. (1993)
[Publications] K.Ishii,T.Hirano,U.Nagashima,B.Weis,and K.Yamashita: "Ab initio calculations of low-lying vibrational states and spectroscopic constants of MgNC" J.Phys.Chem.
[Publications] TSakai and K.Tanaka: "A CSF Multi Reference Coupled pair Approximation II.As a Size Consistent Method in the Multi Reference Singly and Doubly Excited Configuration Interaction" Theore.Chem.Acta.
[Publications] S.Nanbu,T.Kondow,and S.Iwata: "Potential Energy Surfaces of Some Low-Lying States of Fluoroformyl Radical FCO" Chem.Phys.(1993)
[Publications] T.Ikegami,T.Kondow,and S.Iwata: "The geometric and electronic structures of Arn+(n=3-27)." J.Chem.Phys.(1993)
[Publications] F.Misaizu,M.Sanekata,K.Tsukamoto,K.Fuke,and S.Iwata: "Photodissociation of size-selected Mg^+(H_2O)n ions for n= 1 and n = 2" J.Phys.Chem.96. 8259-8264 (1992)
[Publications] H.Matsunaga,T.Hanawa,K.Suzuki,and S.Iwata: "Theoretical study of Aluminum-Sodium bimetallic cluster I: Geometrical and eletronic structures of AlnNA(n=1-4)" Bull.Chem.Soc.Jpn.65. 2578-2588 (1992)
[Publications] K.Fan and S.Iwata: "Theoretical studies of new radicals SiNNH and SiCOH" Chem.Phys.Lett.195. 475-481 (1992)
[Publications] M.Hiyama,S.Nanbu,and S.Iwata: "The excimer emission spectra and the interaction potential energy of the ground and excited states of He and metal ion systems." Chem.Pheys.Lett.192. 443-450 (1992)
[Publications] S.Nanbu and S.Iwata: "Theoretical study of the photodissociation cross sections and the photodissociation dynamics of HOCl" J.Pheys.Chem.96. 2103-2111 (1992)
[Publications] K.Fan and S.Iwata: "Theoretical study on the three isomers of the SiNO radical" Chem.Phys.Lett. 189. 401-407 (1992)
[Publications] J.Irisawa and S.Iwata: "Ab initio studies of the low-lying states of BeO" Theor.Chem.Acta. 81. 223-235 (1992)
[Publications] K.Yamashita and E.Herbst: "Calculations on the rate of the ion-molecule reaction C_2H_2+H_2→C_2H_3+H"
[Publications] K.Kawaguchi,S.Takano,M.Oishi,S.Ishikawa,K.Miyazawa,N.Kaifu,et al.: "Detection of HNCCC in TMC-1" Ap.J. 396. L49-51 (1992)
[Publications] E.Herbst and K.Yamashita: "Calculations of interstellar Radiative association rates including tunneling:The strange case of C_2H_2" Faraday Trans.89. (1993)

1992 Fiscal Year Annual Research Report

量子化学計算による星間分子の構造と化学反応の理論的予測

Principal Investigator

平野 恒夫 お茶の水女子大学, 理学部, 教授 (40011027)

Research Products

[Publications] K.Kawaguchi,E.Kagi,T.Hirano,S.Takano,and S.Saito: "Laboratory spectroscopy of MgNC:The first radioastro-nomical identification of Mg-bearing molecule." Astrophys.J. 406. L39-42 (1993)

[Publications] K.Ishii,T.Hirano,U.Nagashima,B.Weis,and K.Yamashita: "An ab initio prediction of the spectroscopic constants of MgNC: The first Mg-bearing molecule in space." Astrophys.J. 406. (1993)

[Publications] K.Ishii,T.Hirano,U.Nagashima,B.Weis,and K.Yamashita: "Ab initio calculations of low-lying vibrational states and spectroscopic constants of MgNC" J.Phys.Chem.

[Publications] TSakai and K.Tanaka: "A CSF Multi Reference Coupled pair Approximation II.As a Size Consistent Method in the Multi Reference Singly and Doubly Excited Configuration Interaction" Theore.Chem.Acta.

[Publications] S.Nanbu,T.Kondow,and S.Iwata: "Potential Energy Surfaces of Some Low-Lying States of Fluoroformyl Radical FCO" Chem.Phys.(1993)

[Publications] T.Ikegami,T.Kondow,and S.Iwata: "The geometric and electronic structures of Arn+(n=3-27)." J.Chem.Phys.(1993)

[Publications] F.Misaizu,M.Sanekata,K.Tsukamoto,K.Fuke,and S.Iwata: "Photodissociation of size-selected Mg^+(H_2O)n ions for n= 1 and n = 2" J.Phys.Chem.96. 8259-8264 (1992)

[Publications] H.Matsunaga,T.Hanawa,K.Suzuki,and S.Iwata: "Theoretical study of Aluminum-Sodium bimetallic cluster I: Geometrical and eletronic structures of AlnNA(n=1-4)" Bull.Chem.Soc.Jpn.65. 2578-2588 (1992)

[Publications] K.Fan and S.Iwata: "Theoretical studies of new radicals SiNNH and SiCOH" Chem.Phys.Lett.195. 475-481 (1992)

[Publications] M.Hiyama,S.Nanbu,and S.Iwata: "The excimer emission spectra and the interaction potential energy of the ground and excited states of He and metal ion systems." Chem.Pheys.Lett.192. 443-450 (1992)

[Publications] S.Nanbu and S.Iwata: "Theoretical study of the photodissociation cross sections and the photodissociation dynamics of HOCl" J.Pheys.Chem.96. 2103-2111 (1992)

[Publications] K.Fan and S.Iwata: "Theoretical study on the three isomers of the SiNO radical" Chem.Phys.Lett. 189. 401-407 (1992)

[Publications] J.Irisawa and S.Iwata: "Ab initio studies of the low-lying states of BeO" Theor.Chem.Acta. 81. 223-235 (1992)

[Publications] K.Yamashita and E.Herbst: "Calculations on the rate of the ion-molecule reaction C_2H_2+H_2→C_2H_3+H"

[Publications] K.Kawaguchi,S.Takano,M.Oishi,S.Ishikawa,K.Miyazawa,N.Kaifu,et al.: "Detection of HNCCC in TMC-1" Ap.J. 396. L49-51 (1992)

[Publications] E.Herbst and K.Yamashita: "Calculations of interstellar Radiative association rates including tunneling:The strange case of C_2H_2" Faraday Trans.89. (1993)

平野恒夫お茶の水女子大学, 理学部, 教授 (40011027)