G2 calculations of weak molecular complexes: H2O-NO

被引：17

作者：

Ball, DW

机构：

[1] Cleveland State Univ, Cleveland

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 27期

关键词：

D O I：

10.1021/jp971257v

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：

A variety of complexes between NO and H2O molecules were studied using ab initio G2 theory. Calculations showed that both H-bonded and O-bonded complexes with NO were slightly stable with respect to free H2O and NO at 0 K, but at 298 K the free molecules were slightly stabler than all of the four possible complexes studied. Implications for atmospheric and biochemical systems will be introduced.

引用

页码：4835 / 4837

页数：3

共 8 条

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