THEORETICAL INVESTIGATION OF CIS-NITRIC OXIDE DIMER WITH HYBRID DENSITY-FUNCTIONAL THEORY METHODS

被引：98

作者：

JURSIC, BS

机构：

[1] Department of Chemistry, University of New Orleans, New Orleans

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 236卷 / 03期

关键词：

D O I：

10.1016/0009-2614(95)00200-N

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：

Hybrid density functional theory (DFT) has been applied to a model geometry and derived bonding energy of cis-nitric oxide dimer. The obtained results were compared with ab initio RHF and MP2, SVWN and BLYP DFT and experimental data. The basis sets used ranged from small (3-21G*) to large (6-311 + + G(3df)). The suitability of DFT hybrid methods for modeling this system is discussed.

引用

页码：206 / 210

页数：5

共 22 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .2. THE EFFECT OF THE PERDEW-WANG GENERALIZED-GRADIENT CORRELATION CORRECTION [J].