AB-INITIO STUDY OF THE STATIC DIPOLE POLARIZABILITY OF NAPHTHALENE

被引：15

作者：

HINCHLIFFE, A ^{[1
]}

MACHADO, HJS ^{[1
]}

机构：

[1] UNIV ZULIA, FAC EXPTL CIENCIAS, DEPT QUIM, MARACAIBO, VENEZUELA

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 214卷 / 01期

关键词：

D O I：

10.1016/0009-2614(93)85456-X

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：

An ab initio treatment of the molecular geometry and static dipole polarizability for naphthalene in its electronic ground state is reported, using the coupled perturbative Hartree-Fock method. It is shown that the 6-31+G and the 6-311+G basis sets both give polarizability values that are in excellent agreement with the experimental values found from Stark spectroscopy and from measurements made in solution and in the solid state. Electron correlation was treated using the MP2 approach, and we report that these correlation effects are negligible in the polarizability calculation when using the HF/6-31G basis set.

引用

页码：64 / 68

页数：5

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