MEDIUM-SIZE POLARIZED BASIS-SETS FOR HIGH-LEVEL-CORRELATED CALCULATIONS OF MOLECULAR ELECTRIC PROPERTIES .2. 2ND-ROW ATOMS - SI THROUGH CL

被引:596
作者
SADLEJ, AJ
机构
[1] Theoretical Chemistry, Chemical Centre, University of Lund, Lund, S-221 00
来源
THEORETICA CHIMICA ACTA | 1991年 / 79卷 / 02期
关键词
POLARIZED BASIS SETS; MOLECULAR ELECTRIC PROPERTIES; DIPOLE MOMENTS AND POLARIZABILITIES OF THE 2ND-ROW HYDRIDES; BASIS SET POLARIZATION APPROACH;
D O I
10.1007/BF01127101
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 basis set polarization approach is employed for the generation of medium-size polarized GTO/CGTO basis sets for calculations of molecular dipole moments and polarizabilities. The excellent performance of the [13.10.4/7.5.2] GTO/CGTO polarized basis sets derived for Si through Cl is illustrated by the atomic polarizability results and SCF and MBPT data for dipole moments and polarizabilities of the second-row atom hydrides. The possible applications of the electric-property oriented polarized basis sets are discussed. The basis set data for Si through Cl are those for H and C through F append the paper.
引用
收藏
页码:123 / 140
页数:18
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