1993 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) 村上明徳三菱化成研究所, 研究員長嶋雲兵お茶の水大学, 理学部, 助教授 (90164417)
Keywords	星間分子 / 量子化学 / FeCO / 解離性再結合反応:HCNH^++e^- / イオン分子反応 / 放射会合反応 / 位相空間統計理論 / リドベルグ状態
Research Abstract	平成5年度に引き続いて、星間分子として重要な分子や反応系に対してab initio分子軌道法による量子化学計算を行った。 I未知星間分子の予測 a)星間分子候補として有力なFeCOの基底状態、励起状態での分子構造をMCSCF法で計算し、分光学定数を予測した。また、新たに見いだされたCOの赤外領域での発光スペクトルをリドベルグ状態間の遷移として同定した。(平野、長嶋) b)C_4S,C_5S,H_2C_4,H_2C_5の種々の分子の異性体の回転定数の計算した。(村上) c)MgC_2,AlC_2,PC_2の構造と分光学定数をSDCIレベルで計算した。(田中) II素反応過程の検討 d)解離性再結合反応HCNH^++e^-→の反応機構を検討し、炭素星周辺でHNC/HCN比が1に近いことを量子化学的に説明した。(平野、長嶋) e)HC+S^+→H+CS^+のポテンシャル曲面を計算し、星間環境下での反応を検討した。また、放射会合反応CH_3^++NH_3→,CH_3^++H_2O→の妥当性を量子化学的に検討した(岩田) f)硫黄を含んだ化合物の星間における生成ルートとして提案されているイオン分子反応を量子化学的に検討し、そのいくつかは、電子遷移を必要としたり、エネルギー的に不利な反応であることを明らかにした。(長村) g)C_3H^++H_2の会合反応とイオン分子反応について反応中間体H_2CCCH^+とc-C_3H_3^+を経る2種の反応経路と反応速度を量子化学的位相空間統計理論を用いて検討した。(山下)

Research Products

(18 results)

All Other

All Publications (18 results)

[Publications] T.Taketsugu: "Mechanism of Bifurcation along the Reaction Path:An Application in the Case of Thioformaldehyde" J.Chem.Phys.99. 9806-9814 (1993)
[Publications] K.Ishii: "An ab initio Prediction of the Spectroscopic Constants of MgNC:The First Mg-Bearing Molecule Space" Astrophys.J.410. L43-L44 (1993)
[Publications] K.Ishii: "Ab initio study on low-lying vibrational states and spectroscopic constants of MgNC(X_2Σ^+)" J.Mol.Struct.(THEOCHEM). (1994)
[Publications] K.Kawaguchi: "Laboratory spectroscopy of MgNC:The first radioastronomical identification of Mg-bearing molecule" Astrophys.J.406. L39-L42 (1993)
[Publications] T.Sakai: "A CSF based multi reference coupled pair approximation II-as a size consistent method in the scheme of multi reference singly and doubly excited configuration interaction" Theoret.Chim.Acta. 85. 451-461 (1993)
[Publications] K.Yamaguchi: "Comparison between spin restricted and unrestricted post Hartree-Fock calculations in Ising and Heisenberg model" Chem.Phys.Letters. 210. 201-210 (1993)
[Publications] H.Tatewaki: "Electronic structure of a Cluster taken from high-Tc superconductor of YBa_2Cu_3O_7:(Cu_4O_2)(O_4Ba)(Cu_4O_4)Ybededin ionic cage of point charges" Jpn.J.Appl.Phys.33. 92-96 (1994)
[Publications] Y.Sonoda: "Molecular orbital study of the ion-molecule reactions producing the hydrocarbons in intersteller space" Bull.Chem.Soc.Japan. 66. 3345-3351 (1993)
[Publications] H.Watanabe: "Theoretical studies of the aluminium-water clusters Al(H_2O)_n and their ions[Al(H_2O)_n]^+" Bull.Chem.Soc.Japan. 66. 3245-3252 (1993)
[Publications] M.Hiyama: "Theoretical assignment of the vibronic bands in the photoelectron spectra of N_2 below 30 eV" Chem.Phys.Letter. 211. 319-327 (1993)
[Publications] K.Fuke: "Electronic structure and reactivity of Mg^+(H_2O)_n cluster ions" Z.Phys.D. 26S. 180-183 (1993)
[Publications] M.Hiyama: "Assignment of the Photoelectron Spectrum of HCl above 20 eV" Chem.Phys.Letter. 210. 187-192 (1993)
[Publications] E.Herbst: "Calculations of Intersteller Radiative Association Rates including Tunneling:The strange Case of C_2H_2++H_2" J.Chem.Soc.Faraday Trans. 89. 2175-2183 (1993)
[Publications] W.Gabriel: "Theoretical potential energy functions and rovibronic spectrum of SiH2(X^1A_1 and A^3B_1)" Chem.Phys.174. 45-56 (1993)
[Publications] S.A.Maluendas: "Calculation on the competition between Association and Reaction for C_3H^++H_2" J.Chem.Phys.99. 2812-2820 (1993)
[Publications] B.Weis: "Theoretical potential energy functions and rovibronic spectrum of electronically excited states of HCO^+" J.Chem.Phys.99. 9512-9520 (1993)
[Publications] K.Aoki: "Most stable isomer and singlet-triplet energy separation in the HC_4N molecule" Chem.Phys.Letter. 209. 211-215 (1993)
[Publications] Y.Kasai: "Laboratory Detection of C_5S by pulsed discharge-nozzle Fourier transform microwave spectroscopy" Astrophys.J.410. L45-L47 (1993)

1993 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] T.Taketsugu: "Mechanism of Bifurcation along the Reaction Path:An Application in the Case of Thioformaldehyde" J.Chem.Phys.99. 9806-9814 (1993)

[Publications] K.Ishii: "An ab initio Prediction of the Spectroscopic Constants of MgNC:The First Mg-Bearing Molecule Space" Astrophys.J.410. L43-L44 (1993)

[Publications] K.Ishii: "Ab initio study on low-lying vibrational states and spectroscopic constants of MgNC(X_2Σ^+)" J.Mol.Struct.(THEOCHEM). (1994)

[Publications] K.Kawaguchi: "Laboratory spectroscopy of MgNC:The first radioastronomical identification of Mg-bearing molecule" Astrophys.J.406. L39-L42 (1993)

[Publications] T.Sakai: "A CSF based multi reference coupled pair approximation II-as a size consistent method in the scheme of multi reference singly and doubly excited configuration interaction" Theoret.Chim.Acta. 85. 451-461 (1993)

[Publications] K.Yamaguchi: "Comparison between spin restricted and unrestricted post Hartree-Fock calculations in Ising and Heisenberg model" Chem.Phys.Letters. 210. 201-210 (1993)

[Publications] H.Tatewaki: "Electronic structure of a Cluster taken from high-Tc superconductor of YBa_2Cu_3O_7:(Cu_4O_2)(O_4Ba)(Cu_4O_4)Ybededin ionic cage of point charges" Jpn.J.Appl.Phys.33. 92-96 (1994)

[Publications] Y.Sonoda: "Molecular orbital study of the ion-molecule reactions producing the hydrocarbons in intersteller space" Bull.Chem.Soc.Japan. 66. 3345-3351 (1993)

[Publications] H.Watanabe: "Theoretical studies of the aluminium-water clusters Al(H_2O)_n and their ions[Al(H_2O)_n]^+" Bull.Chem.Soc.Japan. 66. 3245-3252 (1993)

[Publications] M.Hiyama: "Theoretical assignment of the vibronic bands in the photoelectron spectra of N_2 below 30 eV" Chem.Phys.Letter. 211. 319-327 (1993)

[Publications] K.Fuke: "Electronic structure and reactivity of Mg^+(H_2O)_n cluster ions" Z.Phys.D. 26S. 180-183 (1993)

[Publications] M.Hiyama: "Assignment of the Photoelectron Spectrum of HCl above 20 eV" Chem.Phys.Letter. 210. 187-192 (1993)

[Publications] E.Herbst: "Calculations of Intersteller Radiative Association Rates including Tunneling:The strange Case of C_2H_2++H_2" J.Chem.Soc.Faraday Trans. 89. 2175-2183 (1993)

[Publications] W.Gabriel: "Theoretical potential energy functions and rovibronic spectrum of SiH2(X^1A_1 and A^3B_1)" Chem.Phys.174. 45-56 (1993)

[Publications] S.A.Maluendas: "Calculation on the competition between Association and Reaction for C_3H^++H_2" J.Chem.Phys.99. 2812-2820 (1993)

[Publications] B.Weis: "Theoretical potential energy functions and rovibronic spectrum of electronically excited states of HCO^+" J.Chem.Phys.99. 9512-9520 (1993)

[Publications] K.Aoki: "Most stable isomer and singlet-triplet energy separation in the HC_4N molecule" Chem.Phys.Letter. 209. 211-215 (1993)

[Publications] Y.Kasai: "Laboratory Detection of C_5S by pulsed discharge-nozzle Fourier transform microwave spectroscopy" Astrophys.J.410. L45-L47 (1993)

平野恒夫お茶の水女子大学, 理学部, 教授 (40011027)