THE TRIPHOSPHORUS ANION (P3-) - A NEAR DEGENERACY BETWEEN EQUILATERAL TRIPLET AND LINEAR SINGLET ELECTRONIC STATES

被引：25

作者：

HAMILTON, TP

SCHAEFER, HF

机构：

[1] Center for Computational Quantum Chemistry1 1 Contribution CCQC No. 78., University of Georgia, Athens

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 03期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(90)80033-A

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：

Ab initio quantum mechanical methods have been applied to the P3- molecular anion. Two low-lying minima are predicted, an equilateral triangle (3A2′ state, bond distance re(P-P) = 2.174 Å) and a linear closed-shell singlet state (re(P-P) = 1.943 Å). Vibrational frequencies are predicted and compared to an experimental feature at 815 cm-1, previously assigned to the infrared spectrum of the pentaphosphorus anion P5-. © 1990.

引用

页码：303 / 306

页数：4

共 12 条

[1] CONTRIBUTIONS TO THE CHEMISTRY OF PHOSPHORUS .185. ON THE PENTAPHOSPHACYCLOPENTADIENIDE ION, P5(-) [J].