An accurate ab initio calculation of the electron affinity of NO

被引：27

作者：

McCarthy, MC ^{[1
]}

Allington, JWR ^{[1
]}

Griffith, KS ^{[1
]}

机构：

[1] Creighton Univ, Dept Chem, Omaha, NE 68178 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 289卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(98)00408-4

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：

Potential energy curves for NO and NO- were calculated at the QCISD, QCISD(T), CCSD and CCSD(T) levels using aug-cc-pVDZ and aug-cc-pVTZ basis sets. The curves were fit with a modified Morse potential and rovibrational eigenvalues were extracted using TRIATOM software. The electron affinity of NO and the spectroscopic constants of both species were then determined. Better than 97% accuracy for the electron affinity was obtained for the QCISD, QCISD(T) and CCSD(T) techniques combined with the aug-cc-pVTZ basis set. It was determined that NO- is stable by virtue of zero-point energy only. (C) 1998 Published by Elsevier Science B.V. All rights reserved.

引用

页码：156 / 159

页数：4

共 16 条

[1]

Chandrasekher CA, 1996, INT J QUANTUM CHEM, V58, P29, DOI 10.1002/(SICI)1097-461X(1996)58:1<29::AID-QUA4>3.0.CO

[2]

2-#

[3] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].