Periodic Hartree-Fock study of (HF)(infinity) chain

被引：8

作者：

Berski, S ^{[1
]}

Latajka, Z ^{[1
]}

机构：

[1] WROCLAW B BEIRUT UNIV, FAC CHEM, PL-50383 WROCLAW, POLAND

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 389卷 / 1-2期

关键词：

ab initio; band structure; diffuse function; hydrogen fluoride chain; periodic Hartree-Fock;

D O I：

10.1016/S0166-1280(96)04726-4

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 periodic Hartree-Fock study has been performed for the hydrogen fluoride chain. Double and triple zeta basis sets were used for calculation of structural and electronic properties. The large effect of standard sp diffuse functions was observed on the band structures and density of state. The polarisation functions and basis set of triple-zeta quality seem to be less important for description of electronic properties. For structural considerations 6-31G(d,p) basis set should be applied though it gives too short length of the F-H bond.

引用

页码：147 / 154

页数：8

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