Application of relativistic theories and quantum electrodynamics to chemical problems

被引:0
|
作者
Grant, IP
Quiney, HM
机构
[1] Univ Oxford, Inst Math, Oxford OX1 3LB, England
[2] Univ Melbourne, Sch Chem, Parkville, Vic 3052, Australia
关键词
atomic structure; molecular structure; relativistic; Dirac-Hartree-Fock; Breit; QED; molecular integrals; point-group symmetry; negative energy states; electromagnetic properties;
D O I
暂无
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 BERTHA program embodies a new formulation of relativistic molecular structure theory within the framework of relativistic quantum electrodynamics (QED). This leads to a simple and transparent formulation of Dirac-Hartree-Fock-Breit (DHFB) self-consistent field equations along with algorithms for molecular properties, electron correlation, and higher order QED effects. The DHFB equations are solved by a direct method based on a relativistic generalization of the McMurchie-Davidson algorithm for molecular integrals that economizes memory requirements and is not significantly more expensive computationally than comparable nonrelativistic calculations. Some noteworthy features of this approach; include the ease with which relativistic point-group symmetry can be analyzed and the ease of calculation of electromagnetic properties, for example, g factors, nuclear hyperfine interactions, nuclear magnetic resonance (NMR) shielding parameters and molecular effects of parity-violating weak interactions. The "negative energy" states, which are often regarded as a dangerous nuisance in other treatments of relativistic effects, make a vital contribution. As well as outlining the main ideas underlying our development, this study presents results for small molecules, some of which involve heavy elements. (C) 2000 John Wiley & Sons, Inc.
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页码:283 / 297
页数:15
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