RANDOM PHASE APPROXIMATION RESPONSE OF MOLECULAR-SYSTEMS TO ELECTROMAGNETIC-FIELDS - A VERY PRELIMINARY INVESTIGATION OF CHOICE CRITERIA FOR SLATER-TYPE BASIS-SETS

被引:0
作者
GUIDOTTI, C
LAMANNA, UT
ARRIGHINI, GP
DURANTE, N
机构
[1] UNIV BARI, DIPARTIMENTO CHIM, I-70126 BARI, ITALY
[2] CNR, IST CHIM QUANTIST ENERGET MOLEC, I-56100 PISA, ITALY
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1992年 / 86卷
关键词
D O I
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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 problem of assessing the reliability of approximate quantum mechanical procedures for the prediction of nonlinear electromagnetic properties of atomic and molecular systems subjected to intense external light sources usually faces the necessity of telescoping into the basis set employed a number of appropriate polarization orbitals so as to realize as effectively as possible practical completeness of the expansion set. Two possible choice criteria for generating polarization STOs usuable in random phase approximation (RPA) calculations of electric properties are suggested and their relevance explored on the basis of a preliminary application to the simple case of the helium atom.
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页码:77 / 89
页数:13
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