ABINITIO SCF CALCULATIONS ON THE POTENTIAL SURFACES OF PHOSPHINE HYDROGEN HALIDE-COMPLEXES IN THE GAS-PHASE

被引：4

作者：

MULLER, B

SCHULER, M

REINHOLD, J

机构：

[1] Department of Chemistry, University of Leipzig

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 172卷 / 06期

关键词：

D O I：

10.1016/0009-2614(90)80142-Z

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：

Pseudopotential ab initio calculations at the SCF level have been performed on the potential surface of H3PHX (X=F, Cl, Br, I) and (CH3)3PHI. In all cases a minimum structure results corresponding to a hydrogen bond complex. For the system with the stronger basic trimethylphosphine, a second minimum could be localized, pointing to the existence of an ion-pair complex in the gas phase. © 1990.

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页码：478 / 482

页数：5

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