Valence Bond Study of the Hydrogen Bond. I
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概要
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A valence bond calculation for the four electrons involved in the straight hydrogen bond O-H…O without excess charges is performed nonempirically. Five valence bond structures proposed by Tsubomura are adopted, i.e., (I) O-H O, (II) O^-H^+ O, (III) O^+H^- O, (IV) O^-H_O^+ and [figure]. The calculations are done for both trigonal and tetrahedral hybrid atomic orbitals of oxygen atoms. The adiabatic potential of the proton is calculated as a function of the O…O and the O-H distances. The shifts of the equilibrium O-H distance and of the O-H frequency with the formation of the hydrogen bond are studied. When different orbital exponents are used in the atomic orbitals of O, O^- and O^+, and H and H^-, according to Slater's rule, the obtained shifts agree qualitatively with experiment, although the absolute values deviate from experimental ones in the short hydrogen bond.
- 社団法人日本物理学会の論文
- 1969-10-05
著者
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HASEGAWA Masami
Department of Oral Microbiology, School of Dentistry
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Hasegawa Masami
Department Of Physics Nagoya University:(present Address) Department Of Biophysics And Biochemisty F
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Hasegawa Masami
Department Of Biology Faculty Of Science Toho University
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YOMOSA Sigeo
Department of Physics, Nagoya University
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Yomosa Sigeo
Department Of Physics Faculty Of Science Nagoya University
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DAIYASU Kazuaki
Faculty of Textile Science and Technology, Shinsyu University
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Daiyasu Kazuaki
Faculty Of Textile Science And Technology Shinsyu University
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