1999 Fiscal Year Annual Research Report

拡がった電子雲を介して結合する水クラスター

Research Project

Project/Area Number	11640518
Research Institution	Okazaki National Research Institutes
Principal Investigator	岩田末廣岡崎国立共同研究機構, 分子科学研究所, 教授 (20087505)
Keywords	金属水クラスター錯体 / 計算化学 / 理論化学 / 調和振動数 / 水クラスター負イオン / 水素結合 / 電子-水素結合
Research Abstract	1族金属(Li, Na)と水のクラスターの錯体M(H_2O)_nおよび水クラスター負イオン(H_2O)_n^-を量子化学計算によって研究した。錯体M(H_2O)_nでは、金属のs電子はイオン化し、水和イオンと水負イオン[M^+(H_2O)_s](H_20)_<n-s>^-のイオン対となっていることが明らかになった。この水クラスター負イオンは特異な構造をもち、基本構造OH{e}HOを共有している。この構造は複数のHOが作る静電ポテンシャルの中に電子が束縛されていると見ることもできるが、この電子雲自体がHO結合をさらに分極させて、電子をとらえている静電ポテンシャルを大きくしている。この構造の安定化の尺度として、不対電子の1/2が含まれる体積をSOMO Extent Measure(SEM)を導入した。SEMは電子イオン化エネルギーと強く相関していることが判明した。また、この構造の中のHO結合の調和振動数は低波数に移動し、それに伴いOH結合距離が伸長する。この二つの量の相関は、通常の水素結合OH-0で見いだされてる相関と類似している。その意味で,OH{e}HOを電子-水素結合と呼ぶことができる。この結合は水クラスター負イオンでも見いだされている。大きなクラスター負イオンでは、まさにOH{e}HOによって電子が安定化している。小さいクラスターでも、従来から知られていた双極子束縛電子に加えて、OH{e}HO構造によって電子がクラスターの内部に閉じこめられた負イオンも安定であることを発見した。

Research Products

(18 results)

All Other

All Publications (18 results)

[Publications] Seiichro Ten-no, Suehiro Iwata, Sourav Pal and Debashis Mukherjee: "Generalization of the coupled-cluster response theory to multireference expansion spaces : an application of the coupled-cluster singles and doubles effective Hamiltonian"Theor. Chem. Accounts. 102. 252 (1999)
[Publications] Tadayoshi Suzuki, Tsutomu Ikegami, Masaaki Fujii and Suehiro Iwata: "Theoretical studies of internal methyl rotations in m-xylene : Comparison of Franck-Condon factors with the experimental spectra"J. Molec. Struc. (THEOCHEM). 461-462. 79-90 (1999)
[Publications] Tsutomu Ikegami and Suehiro Iwata: "Photodissociation dynamics of argon cluster ions"J. Chem. Phys.. 110. 8492-8500 (1999)
[Publications] Petr Nachtigall, Jan Hrusak, Ota Bludsky and Suehiro Iwawta: "Investigation of the potential energy surfaces for the ground X^1A_1 and excited C^1B_2 electronic states of SO_2"Chem, Phys. Letters. 303. 441-446 (1999)
[Publications] Kyoung K. Baeck, Heechol Choi and Suehiro Iwata: "Theoretical study on spectroscopic properties of positive, neutral and negative species of BCl_2 and AlCl_2 : The stability of the neative species"J. Phys. Chem. A103. 6772-6777 (1999)
[Publications] Jan Hrusak, Zdenek Herman and Suehiro Iwata: "The heat of formation of the SiF_<2++> dication : A theoretical prediction"Int. J. Mass Spectr. 192. 165-171 (1999)
[Publications] Nooru Watanabe, Seiichiro Tenno, Sourav Pal, Suehiro Iwata and Yasuo Udagawa: "Size-extensive calculations of static structure factors from the coupled cluster singles and doubles model"J. Chem. Phys.. 111. 827-832 (1999)
[Publications] Pradipta Bandyopadhyay,Seiichiro Ten-no and Suehiro Iwata: "Structures and photoelectron spectroscopies of Si_2C_2^- studied with ab initio multicanonical Monte Carlo simulation"J. Phys. Chem.. 103. 6442-6447 (1999)
[Publications] Seiichiro Tenno and Suehiro Iwata: "On connection between the reference interaction site model integral equation theory and the partial wave expansion of molecular Orstein-Zernike equation"J. Chem. Phys. 111. 4865-4868 (1999)
[Publications] Wen-Ning Wang,Hai-Rong Tang, Kang-Nian Fan and Suehiro Iwata: "Theoretical studies of [Si_4NO]^- with ab initio MO and DFT methods"Chem. Phys. Letters. 310. 313-322 (1999)
[Publications] Takeshi Tsurusawa and Suehiro Iwata: "Theoretical studies of structures and ionization threshold energies of water cluster complexes with a group 1 metal, M(H_2O)_n(M=Li and Na)"J. Phys. Chem. A103. 6134-6141 (1999)
[Publications] Morihisa Saeki, Tatsuya Tsukuda, Suehiro Iwata and Takashi Nagata: "Electronic Isomers in [(CO_2)_nROH]_- cluster anions. II. Ab initio calculations"J. Phys. Phys.. 111. 6333-6343 (1999)
[Publications] Katsuhiko Satoh and Suehiro Iwata: "Theoretical study of vibrational spectra for CI^-(H_2O) : Temperature dependence and the infulenced of Ar_n(n=1-3)"Chem. Phys. Letters. 312. 522-529 (1999)
[Publications] Kazutoshi Okada and Suehiro Iwata: "Accurate potential energy and transition dipole moment curves of several electronic states of CO^+"J. Chem. Phys. 112. 1804-1808 (2000)
[Publications] Takeshi Tsurusawa and Suehiro Iwata: "Theoretical studies of the water cluster anions containing the OH{e}HO structure : energies and harmonic frequencies"Chem. Phys. Letters.. 315. 433-440 (2000)
[Publications] Kazutoshi Okada and Suehiro Iwata: "Ab initio studies of several excited states of CO^+"J. Elect. Spectr. (in press). (2000)
[Publications] Takeshi Tsurusawa and Suehiro Iwata: "The electron-hydrogen bonds and the OH harmonic frequency shifts in water cluster complexes with a group 1 metal atom, M(H_2O)_n(M=Li and Na)"J. Chem. Phys. (in press). (2000)
[Publications] Tsutomu Ikegami and Suehiro Iwata: "Spectral density calculation by using the Chebyshev expansion"J. Chem. Phys. (submitted). (2000)

1999 Fiscal Year Annual Research Report

拡がった電子雲を介して結合する水クラスター

Principal Investigator

岩田 末廣 岡崎国立共同研究機構, 分子科学研究所, 教授 (20087505)

Research Products

[Publications] Seiichro Ten-no, Suehiro Iwata, Sourav Pal and Debashis Mukherjee: "Generalization of the coupled-cluster response theory to multireference expansion spaces : an application of the coupled-cluster singles and doubles effective Hamiltonian"Theor. Chem. Accounts. 102. 252 (1999)

[Publications] Tadayoshi Suzuki, Tsutomu Ikegami, Masaaki Fujii and Suehiro Iwata: "Theoretical studies of internal methyl rotations in m-xylene : Comparison of Franck-Condon factors with the experimental spectra"J. Molec. Struc. (THEOCHEM). 461-462. 79-90 (1999)

[Publications] Tsutomu Ikegami and Suehiro Iwata: "Photodissociation dynamics of argon cluster ions"J. Chem. Phys.. 110. 8492-8500 (1999)

[Publications] Petr Nachtigall, Jan Hrusak, Ota Bludsky and Suehiro Iwawta: "Investigation of the potential energy surfaces for the ground X^1A_1 and excited C^1B_2 electronic states of SO_2"Chem, Phys. Letters. 303. 441-446 (1999)

[Publications] Kyoung K. Baeck, Heechol Choi and Suehiro Iwata: "Theoretical study on spectroscopic properties of positive, neutral and negative species of BCl_2 and AlCl_2 : The stability of the neative species"J. Phys. Chem. A103. 6772-6777 (1999)

[Publications] Jan Hrusak, Zdenek Herman and Suehiro Iwata: "The heat of formation of the SiF_<2++> dication : A theoretical prediction"Int. J. Mass Spectr. 192. 165-171 (1999)

[Publications] Nooru Watanabe, Seiichiro Tenno, Sourav Pal, Suehiro Iwata and Yasuo Udagawa: "Size-extensive calculations of static structure factors from the coupled cluster singles and doubles model"J. Chem. Phys.. 111. 827-832 (1999)

[Publications] Pradipta Bandyopadhyay,Seiichiro Ten-no and Suehiro Iwata: "Structures and photoelectron spectroscopies of Si_2C_2^- studied with ab initio multicanonical Monte Carlo simulation"J. Phys. Chem.. 103. 6442-6447 (1999)

[Publications] Seiichiro Tenno and Suehiro Iwata: "On connection between the reference interaction site model integral equation theory and the partial wave expansion of molecular Orstein-Zernike equation"J. Chem. Phys. 111. 4865-4868 (1999)

[Publications] Wen-Ning Wang,Hai-Rong Tang, Kang-Nian Fan and Suehiro Iwata: "Theoretical studies of [Si_4NO]^- with ab initio MO and DFT methods"Chem. Phys. Letters. 310. 313-322 (1999)

[Publications] Takeshi Tsurusawa and Suehiro Iwata: "Theoretical studies of structures and ionization threshold energies of water cluster complexes with a group 1 metal, M(H_2O)_n(M=Li and Na)"J. Phys. Chem. A103. 6134-6141 (1999)

[Publications] Morihisa Saeki, Tatsuya Tsukuda, Suehiro Iwata and Takashi Nagata: "Electronic Isomers in [(CO_2)_nROH]_- cluster anions. II. Ab initio calculations"J. Phys. Phys.. 111. 6333-6343 (1999)

[Publications] Katsuhiko Satoh and Suehiro Iwata: "Theoretical study of vibrational spectra for CI^-(H_2O) : Temperature dependence and the infulenced of Ar_n(n=1-3)"Chem. Phys. Letters. 312. 522-529 (1999)

[Publications] Kazutoshi Okada and Suehiro Iwata: "Accurate potential energy and transition dipole moment curves of several electronic states of CO^+"J. Chem. Phys. 112. 1804-1808 (2000)

[Publications] Takeshi Tsurusawa and Suehiro Iwata: "Theoretical studies of the water cluster anions containing the OH{e}HO structure : energies and harmonic frequencies"Chem. Phys. Letters.. 315. 433-440 (2000)

[Publications] Kazutoshi Okada and Suehiro Iwata: "Ab initio studies of several excited states of CO^+"J. Elect. Spectr. (in press). (2000)

[Publications] Takeshi Tsurusawa and Suehiro Iwata: "The electron-hydrogen bonds and the OH harmonic frequency shifts in water cluster complexes with a group 1 metal atom, M(H_2O)_n(M=Li and Na)"J. Chem. Phys. (in press). (2000)

[Publications] Tsutomu Ikegami and Suehiro Iwata: "Spectral density calculation by using the Chebyshev expansion"J. Chem. Phys. (submitted). (2000)

岩田末廣岡崎国立共同研究機構, 分子科学研究所, 教授 (20087505)