Reduced–size polarized basis sets for calculations of molecular electric properties. III. Second–row atoms

被引：0
|
作者：
Zuzana Benkova
Andrzej J. Sadlej
Roma E. Oakes
Steven E. J. Bell
机构：
[1] Nicolaus Copernicus University,Department of Quantum Chemistry, Institute of Chemistry
[2] Queen’s University,School of Chemistry
[3] Comenius University,Department of Organic Chemistry, Faculty of Natural Sciences
来源：
Theoretical Chemistry Accounts | 2005年 / 113卷
关键词：
ZmPolX basis sets; Dipole moment and polarizability calculations; Second–row atoms;
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摘要：
Reduced–size polarized (ZmPolX) basis sets are developed for the second–row atoms X = Si, P, S, and Cl. The generation of these basis sets follows from a simple physical model of the polarization effect of the external electric field which leads to highly compact polarization functions to be added to the chosen initial basis set. The performance of the ZmPolX sets has been investigated in calculations of molecular dipole moments and polarizabilities. Only a small deterioration of the quality of the calculated molecular electric properties has been found. Simultaneously the size of the present reduced–size ZmPolX basis sets is about one-third smaller than that of the usual polarized (PolX) sets. This reduction considerably widens the range of applications of the ZmPolX sets in calculations of molecular dipole moments, dipole polarizabilities, and related properties.
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页码：238 / 247
页数：9
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