ACCURATE ENERGETICS FOR THE UNIMOLECULAR DECOMPOSITION OF HN2

被引：20

作者：

WALCH, SP

PARTRIDGE, H

机构：

[1] Thermosciences Institute, NASA Ames Research Center, Moffett Field, CA 94035-1000

[2] NASA Ames Research Center, Moffett Field

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 233卷 / 04期

基金：

美国国家航空航天局;

关键词：

D O I：

10.1016/0009-2614(94)01471-7

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：

We report internally contracted configuration interaction calculations of the barrier to unimolecular decay of HN, with cc-pVDZ, cc-pVTZ, cc-pVQZ, and cc-pV5Z basis sets. Extrapolation to the basis set limit gives a barrier height within 0.1 kcal/mol of that used to calibrate the HN2 potential energy surface used by Koizumi, Schatz, and Walch in coupled channel calculations to determine the lifetimes of the lowest vibrational levels of HN2.

引用

页码：331 / 334

页数：4

共 19 条

[1] GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].