DFT and G2 calculations on the NO2-H2O molecular complex

被引：11

作者：

Ball, DW ^{[1
]}

机构：

[1] Cleveland State Univ, Dept Chem, Cleveland, OH 44115 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 312卷 / 2-4期

关键词：

D O I：

10.1016/S0009-2614(99)00914-8

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 density functional and G2-level calculations suggest that NO2 interacts only weakly with H2O. Using the HF, MP2, G2, and DFT methods, the energy of stable interaction is predicted to be on the order of 0-8 kJ mol(-1), depending on the method. This is not much stronger than NO-H2O complexes studied earlier. Unlike NO-H2O, however, only one stationary-point structure was found for NO2-H2O. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：306 / 310

页数：5

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