THE INFRARED-SPECTRUM OF THE METHYLIDYNE-PHOSPHINE DIMER, (HCP)2

被引:12
作者
CRAW, JS [1 ]
DEALMEIDA, WB [1 ]
机构
[1] UNIV MANCHESTER,INST SCI & TECHNOL,DEPT CHEM,MANCHESTER M60 1QD,LANCS,ENGLAND
关键词
D O I
10.1016/0009-2614(91)90077-M
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
In this paper, we report ab initio geometries, infrared frequencies and intensities for the HCP dimer. Two levels of theory have been used, restricted Hartree-Fock (RHF) and Moller-Plesset second-order perturbation theory (MP2). Significant reduction of the intermolecular distance is found between the RHF and MP2 optimizations. At the MP2 level, only one dimer, the "T" shaped, is found to be a minimum. The infrared frequencies and intensities exhibit the typical characteristics of a weakly interacting system, which along with the MP2 zero-point dissociation energy of -3.5 kJ mol-1, classes this dimer as a van der Waals complex.
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页码:517 / 520
页数:4
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