RELATIVISTIC WOOD-BORING AB-INITIO MODEL POTENTIAL CALCULATIONS ON THE PLATINUM ATOM

被引：10

作者：

CASARRUBIOS, M

SEIJO, L

机构：

[1] Departamento de Química Física Aplicada, C-14, Universidad Autónoma de Madrid

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 236卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(95)00243-W

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 Wood-Boring-based ab initio model potential method, proposed as a means of including spin-orbit interactions on top of the mass-velocity and Darwin scalar relativistic effects considered by the former Cowan-Griffin-based ab initio model potential method, is applied to the calculation of the (5d, 6s)(10) manifold of atomic platinum, which is recognized to be a difficult task for ab initio methods. The results, which are compared with experiment and with four-component Dirac-Hartree-Fock plus configuration-interaction calculations, are of the quality required of a relativistic effective core potential method which includes spin-orbit effects.

引用

页码：510 / 515

页数：6

共 34 条

[1]

Basch, Topiol, J. Chem. Phys., 71, (1979)

[2]

Basch, Cohen, Topiol, Ab InitioRelativistic Effective Core Potential Studies of Metal-Metal and Metal-Hydrogen Bonding in Pd2, Pt2, PdH and PtH, Israel Journal of Chemistry, 19, (1980)

[3]

Wang, Pitzer, J. Chem. Phys., 79, (1983)

[4]

Low, Goddard, J. Am. Chem. Soc., 108, (1986)

[5]

Poulain, Garcia-Prieto, Ruiz, Novaro, Some theoretical studies on hydrogen molecule capture by platinum atoms, International Journal of Quantum Chemistry, 29, (1986)

[6]

Rohlfing, Hay, Martin, An effective core potential investigation of Ni, Pd, and Pt and their monohydrides, The Journal of Chemical Physics, 85, (1986)

[7]

Balasubramanian, J. Chem. Phys., 87, (1987)

[8]

Balasubramanian, J. Chem. Phys., 94, (1991)

[9]

Balasubramanian, Feng, Liao, J. Chem. Phys., 88, (1988)

[10]

Balasubramanian, Feng, J. Chem. Phys., 92, (1990)

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