Electron binding energies in linear dipole-bound (HCN)n- (n=2-5) anions

被引：23

作者：

Gutowski, M ^{[1
]}

Skurski, P

机构：

[1] Pacific NW Natl Lab, Richland, WA 99352 USA

[2] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA

[3] Univ Gdansk, Dept Chem, PL-80952 Gdansk, Poland

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 300卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(98)01377-3

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 (HCN)(2)(-) anion has been studied at the coupled cluster level of theory with single, double, and non-iterative triple excitations whereas equilibrium structures and electron binding energies for larger linear (HCN)(n)(-) (n = 3-5) clusters have been determined at the second-order Moller-Plesset (MP2) level. The adiabatic electron affinity of (HCN)(2) was found to be 399 cm(-1) and trends in physically meaningful components of electron binding energy, such as static Coulomb, dispersion, and polarization stabilizations, were determined for this series of clusters. The (2)Pi dipole-bound anionic state was found for the pentamer with the MP2 vertical electron detachment energy of 92 cm(-1). (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：331 / 338

页数：8

共 36 条

[1] Rigid or floppy water-containing dipole-bound dimer anions [J].