IONIZATION-POTENTIAL AND PROTON AFFINITY OF C2S AND C3S

被引：16

作者：

MACLAGAN, RGAR

SUDKEAW, P

机构：

[1] Department of Chemistry, University of Canterbury, Christchurch

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 194卷 / 03期

关键词：

D O I：

10.1016/0009-2614(92)85524-E

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：

Calculations on C2S and C3S, their positive ions and their protonated forms, at levels of theory up to MP4SDQ/6-311G**//HF/6-311G**, are reported. Harmonic vibrational frequencies at the HF/6-31G* level of theory are reported. Ionization potentials and proton affinities of the neutral species were calculated. Values of the dipole moments and rotational constants of the neutral species and their positive ions are given. Protonation at C1 is preferred by both species. The dissociation energy of CnS to CS and C or C2 (n = 2, 3) was calculated.

引用

页码：147 / 151

页数：5

共 15 条

[1] AN ABINITIO STUDY OF C2S PROTONATION [J].