NUCLEAR MAGNETIC SHIELDING IN MOLECULES - THE APPLICATION OF GIAOS IN LCAO-X-ALPHA-CALCULATIONS

被引：54

作者：

FRIEDRICH, K ^{[1
]}

SEIFERT, G ^{[1
]}

GROSSMANN, G ^{[1
]}

机构：

[1] TECH UNIV DRESDEN,SEKT PHYS,O-8027 DRESDEN,GERMANY

来源：

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1990年 / 17卷 / 01期

关键词：

31.20.J; 33.25; 76.60.C;

D O I：

10.1007/BF01437495

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

A nonempirical method for the calculation of nuclear magnetic shielding based on the four current density functional formalism is presented. Using SCF-LCAO-Xα-calculations with application of GIAO's effective one particle equations are solved. The results for nuclear magnetic shielding in diatomic molecules are of good quality, compared with other theoretical and experimental data. © 1990 Springer-Verlag.

引用

页码：45 / 46

页数：2

共 21 条

[1]

BIEGER W, 1985, Z PHYS CHEM-LEIPZIG, V266, P751

[2] LCAO X-ALPHA CALCULATIONS OF NUCLEAR MAGNETIC SHIELDING IN MOLECULES [J].