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AN ABINITIO INVESTIGATION OF THE POTENTIAL-ENERGY SURFACE OF THE BENZENE-NEON VANDERWAALS COMPLEX

被引：21
作者：
BRUPBACHER, T
LUTHI, HP
BAUDER, A
机构：
[1] SWISS FED INST TECHNOL,PHYS CHEM LAB,CH-8092 ZURICH,SWITZERLAND
[2] SWISS FED INST TECHNOL,INTERDISZIPLINARES PROJEKTZENTRUM SUPERCOMP,CH-8092 ZURICH,SWITZERLAND
来源：
CHEMICAL PHYSICS LETTERS | 1992年 / 195卷 / 5-6期
关键词：
D O I：
10.1016/0009-2614(92)85548-O
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 relevant parts of the three-dimensional potential energy surface of the benzene-neon van der Waals complex have been calculated using second-order Moller-Plesset perturbation theory. The only stable conformer found is a complex with the neon atom located on the C6 symmetry axis at a distance of 6.41 a0 from the benzene ring. The calculated distance between neon and the center-of-mass of benzene compares favorably with the structure experimentally observed.
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页码：482 / 486
页数：5
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