ABINITIO CALCULATIONS ON THE STRUCTURE, STABILIZATION, AND DIPOLE-MOMENT OF BENZENE ... AR COMPLEX

被引：84

作者：

HOBZA, P ^{[1
]}

SELZLE, HL ^{[1
]}

SCHLAG, EW ^{[1
]}

机构：

[1] CZECHOSLOVAK ACAD SCI, INST PHYS CHEM & ELECTROCHEM, CS-18223 PRAGUE 8, CZECHOSLOVAKIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 95卷 / 01期

关键词：

D O I：

10.1063/1.461440

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：

The potential energy surface (PES) of the benzene... Ar complex was investigated ab initio using the second-order Moller-Plesset theory demonstrating the practical use of such calculations for these complexes. Among five structures studied, the highest symmetry C6-upsilon structure for the Ar appeared to be most stable (stabilization energy: 429 cm-1; distance of molecular centers: 3.526 angstrom). The PES is much more isotropic than was found in previous papers using an empirical potential. The calculated intermolecular distance is in excellent agreement with recent high resolution measurements-also the dipole moment is in excellent agreement with known data.

引用

页码：391 / 394

页数：4

共 15 条

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