ABINITIO LCMO STUDIES ON THE HYDRATION OF FORMATE ION

被引：24

作者：

LUKOVITS, I

KARPFEN, A

LISCHKA, H

SCHUSTER, P

机构：

[1] Institut für Theoretische Chemie, Strahlenchemie der Universität Wien

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 63卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)80478-9

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：

Ab initio calculations on the formate water complex in different intermolecular orientations are reported. The intermolecular distance was optimized at frozen subunit geometries. The most stable arrangement is a cyclic heterodimer with two bent hydrogen bonds (RCO = 3.23 A, ΔE = -19.3 kcal/mole. © 1979.

引用

页码：151 / 154

页数：4

共 12 条

[1]

[Anonymous], TOPICS CURR CHEM

[2]

CASTLEMAN AW, UNPUBLISHED

[3] ABINITIO CALCULATIONS ON VERY STRONG HYDROGEN-BOND OF BIFORMATE ANION AND COMPARATIVE ESTERIFICATION STUDIES [J].