Geometry optimizations in the zero order regular approximation for relativistic effects

被引：2229

作者：

van Lenthe, E ^{[1
]}

Ehlers, A ^{[1
]}

Baerends, EJ ^{[1
]}

机构：

[1] Free Univ Amsterdam, Scheikundig Lab, Afdeling Theoret Chem, NL-1081 HV Amsterdam, Netherlands

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 18期

关键词：

D O I：

10.1063/1.478813

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：

Analytical expressions are derived for the evaluation of energy gradients in the zeroth order regular approximation (ZORA) to the Dirac equation. The electrostatic shift approximation is used to avoid gauge dependence problems. Comparison is made to the quasirelativistic Pauli method, the limitations of which are highlighted. The structures and first metal-carbonyl bond dissociation energies for the transition metal complexes W(CO)(6), Os(CO)(5), and Pt(CO)(4) are calculated, and basis set effects are investigated. (C) 1999 American Institute of Physics. [S0021-9606(99)30317-2].

引用

页码：8943 / 8953

页数：11

共 40 条

[1]

[Anonymous], CHEM PHYS

[2]

[Anonymous], MODERN THEORETICAL C

[3]

[Anonymous], [No title captured], DOI DOI 10.1016/0021-9991(92)90277-6

[4] STUDIES ON FAILURE OF FIRST BORN APPROXIMATION IN ELECTRON DIFFRACTION .V. MOLYBDENUM- AND TUNGSTEN HEXACARBONYL [J].

ARNESEN, SP ;

SEIP, HM .

ACTA CHEMICA SCANDINAVICA, 1966, 20 (10) :2711-&

[5] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[6] SEMI-QUANTITATIVE AND SEMIEMPIRICAL VERSIONS IN QUASI-RELATIVISTIC SCF-MO-LCAO METHODS - NUMERICAL-CALCULATIONS FOR (PTCL6)2- [J].

BERSUKER, IB ;

BUDNIKOV, SS ;

LEIZEROV, BA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 11 (04) :543-559

[7] A RELATIVISTIC LCAO HARTREE-FOCK-SLATER INVESTIGATION OF THE ELECTRONIC-STRUCTURE OF THE ACTINOCENES TH(COT)2, PA(COT)2, U(COT)2, NP(COT)2, PU(COT)2 [J].

BOERRIGTER, PM ;

BAERENDS, EJ ;

SNIJDERS, JG .

CHEMICAL PHYSICS, 1988, 122 (03) :357-374

[8] REGULAR 2-COMPONENT PAULI-LIKE EFFECTIVE-HAMILTONIANS IN DIRAC THEORY [J].

CHANG, C ;

PELISSIER, M ;

DURAND, P .

PHYSICA SCRIPTA, 1986, 34 (05) :394-404

[9] THE CALCULATION OF BOND-DISSOCIATION ENERGIES OF TRANSITION-METAL COMPLEXES USING ISOSTRUCTURAL REACTIONS [J].

DAPPRICH, S ;

PIDUN, U ;

EHLERS, AW ;

FRENKING, G .

CHEMICAL PHYSICS LETTERS, 1995, 242 (4-5) :521-526

[10] QUANTUM ELECTRODYNAMICAL CORRECTIONS TO FINE-STRUCTURE OF HELIUM [J].

DOUGLAS, M ;

KROLL, NM .

ANNALS OF PHYSICS, 1974, 82 (01) :89-155

← 1 2 3 4 →