Intermolecular energies of small water polymers
作者： Janet Del Bene , J.A. Pople
DOI: 10.1016/0009-2614(69)85004-9
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摘要: Ab initio minimal basis LCAO SCF molecular orbital calculations have been performed to determine the energies and configurations of small groups water molecules. It is found that polymers having OH3. chains are preferred, hydrogen bond deviate considerably from additivity. Cyclic structures predicted be most stable for trimer higher polymers.
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sci-hub.se 参考文章(3)
R. S. Mulliken, Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I The Journal of Chemical Physics. ,vol. 23, pp. 1833- 1840 ,(1955) , 10.1063/1.1740588
K. Morokuma, L. Pedersen, Molecular‐Orbital Studies of Hydrogen Bonds. An Ab Initio Calculation for Dimeric H2O Journal of Chemical Physics. ,vol. 48, pp. 3275- 3282 ,(1968) , 10.1063/1.1669604
W. J. Hehre, R. F. Stewart, J. A. Pople, Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals The Journal of Chemical Physics. ,vol. 51, pp. 2657- 2664 ,(1969) , 10.1063/1.1672392