ANISOTROPY OF LONG-RANGE INTERACTIONS BETWEEN LINEAR-MOLECULES - H2-H2 AND H2-HE

被引:99
作者
MULDER, F
VANDERAVOIRD, A
WORMER, PES
机构
[1] Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld Nijmegen
关键词
D O I
10.1080/00268977900100131
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
We derive a closed expression for the orientation dependence of the long range interaction coefficients of Ʃ state linear molecules and then calculate the dispersion and induction multipole interaction coefficients for the systems H2-H2 and H2-He up to R-10 terms inclusive. The monomer states are described by SCF-LCAO wave functions with polarization functions optimized with respect to the different multipole polarizabilities. The anisotropy factors ϒ8 and ϒ10, describing the orientation dependence of the R-8 and R-10 terms, are approximately equal and much larger than ϒ6, due to the occurrence of the (completely anisotropic) mixed-pole terms. © Taylor & Francis Group, LLC.
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页码:159 / 180
页数:22
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