POST-ADIABATIC APPROACH TO ATOMIC AND MOLECULAR PROCESSES - THE VAN-DER-WAALS INTERACTIONS OF SOME OPEN-SHELL SYSTEMS

被引:7
作者
AQUILANTI, V [1 ]
CAVALLI, S [1 ]
RUSIN, LY [1 ]
SEVRYUK, MB [1 ]
机构
[1] INST ENERGY PROBLEMS CHEM PHYS,MOSCOW 117829,RUSSIA
来源
THEORETICA CHIMICA ACTA | 1995年 / 90卷 / 04期
关键词
MULTICHANNEL SCHRODINGER EQUATION; DIABATIC; ADIABATIC AND POST-ADIABATIC REPRESENTATIONS; VAN DER WAALS INTERACTIONS OF O; F; CL ATOMS;
D O I
10.1007/BF01113470
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
Various properties of post-adiabatic representations of multichannel Schrodinger equations are described in the general context of adiabatic and classical path approximations as used in atomic and molecular physics. The van der Waals interactions of fluorine, chlorine, and oxygen atoms with rare gases, hydrogen, methane, and hydrogen halides are considered: it is found that in some of these systems, the first-order post-adiabatic scheme exhibits a smaller coupling than the adiabatic representation, thus providing an appropriate choice of the basis functions for a decoupling approximation.
引用
收藏
页码:225 / 256
页数:32
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