SCF MO LCGO studies on hydrogen bonding. The system (H2OHOH2)(+)

被引：128

作者：

Kraemer, Wolfgang P. ^{[1
]}

Diercksen, Geerd H. F. ^{[1
]}

机构：

[1] Max Planck Inst Phys & Astrophys, D-8 Munich 23, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 08期

关键词：

D O I：

10.1016/0009-2614(70)85108-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Parts of the energy surface of the system (H2OHOH2)(+) are studied within the SCF MO LCGO framework, using a gaussian basis set to approximate the wavefunction. The minimum energy geometry is found to have a linear, symmetric hydrogen bond with an equilibrium oxygen-oxygen distance of d(OO) = 2.39 angstrom and a binding energy relative to the systems H2O and H3O+ of B = 32.24 kcal/mole (experimental value: B = 36 kcal/mole).

引用

页码：463 / 465

页数：3

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