RELATIVISTIC PERTURBATION-THEORY OF MOLECULAR-STRUCTURE

被引：15

作者：

RUTKOWSKI, A ^{[1
]}

RUTKOWSKA, D ^{[1
]}

SCHWARZ, WHE ^{[1
]}

机构：

[1] UNIV SIEGEN,THEORET CHEM GRP,W-5900 SIEGEN,GERMANY

来源：

THEORETICA CHIMICA ACTA | 1992年 / 84卷 / 1-2期

关键词：

MOLECULAR STRUCTURE; RELATIVISTIC PERTURBATION THEORY;

D O I：

10.1007/BF01117406

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 recently developed relativistic double perturbation theory is extended to handle relativistic changes of molecular structure more easily. This is achieved by simple coordinate scalings. Accurate higher order mixed perturbation energies for H-2+ are calculated. The relativistic changes of bond energy, DELTADE, of bond length, DELTAR(e), and especially of force constant, DELTAk, and of anharmonicity, DELTAa, are large, up to 100% . (Z/c)2. The dominant contributions to DELTAk and DELTAa are due to the "indirect" change of the nonrelativistic k and a connected with the relativistic change of bond length. Accordingly the relativistic changes obey Badger's and Gordy's rules (-DELTAR approximately DELTADE approximately DELTAk).

引用

页码：105 / 114

页数：10

共 23 条

[1] Between the internuclear distances and force constants of molecules and its application to polyatomic molecules [J].