Ab initio study of structures of hydrogen-bonded nitric acid complexes

被引：23

作者：

Dimitrova, Y

Peyerimhoff, S

机构：

[1] Bulgarian Acad Sci, Inst Organ Chem, BU-1113 Sofia, Bulgaria

[2] Univ Bonn, Inst Theoret Chem, D-53115 Bonn, Germany

来源：

CHEMICAL PHYSICS | 2000年 / 254卷 / 2-3期

关键词：

D O I：

10.1016/S0301-0104(00)00024-0

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：

The structures of the hydrogen-bonded complexes of nitric acid with various bases: CH4... H-ONO2, N-2... H-ONO2, OC ... H-ONO2, NO2... H-ONO2, (HNO3)(2) and H3N ... H-ONO2 are studied extensively by ab initio calculations at SCF and MP2 levels with various basis sets: 6-31G/SCF, 6-31C/MP2, 6-31G**/SCF, 6-31G**/MP2, 6-31+G**/SCF, 6-31+G**/MP2, 6-311+G**/SCF and 6-311+G**/MP2 and density functional B3LYP/6-31G(d,p) calculations. Full geometry optimization was made for the complexes studied. After the consideration of the strength of the hydrogen bond, the studied hydrogen-bonded complexes can be order as follows: H3N .. H-ONO2, (HNO3)(2), NO2H-ONO2, OC ... H-ONO2, N-2... H-ONO2, CH4... H-ONO2. (C) 2000 Elsevier Science B.V. All rights reserved.

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页码：125 / 134

页数：10

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