IMPROVED ROOTHAAN-HARTREE-FOCK WAVE-FUNCTIONS FOR ATOMS AND IONS WITH N-LESS-THAN-OR-EQUAL-TO-54

被引：134

作者：

KOGA, T ^{[1
]}

WATANABE, S ^{[1
]}

KANAYAMA, K ^{[1
]}

YASUDA, R ^{[1
]}

THAKKAR, AJ ^{[1
]}

机构：

[1] UNIV NEW BRUNSWICK,DEPT CHEM,FREDERICTON,NB E3B 6E2,CANADA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 08期

关键词：

D O I：

10.1063/1.470488

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：

Improved Roothaan-Hartree-Fock wave functions are reported for the ground states of all the neutral atoms from He to Xe, singly char ed cations from Li+ to Cs+, and stable singly charged anions from H- to I-. Our neutral atom wave functions are an improvement over those of Clementi and Roetti [At. Data Nucl. Data Tables 14, 177 (1974)], Bunge et al. [Phys. Rev. A 46, 3691 (1992)] and Koga et al. [Phys. Rev. A 47, 4510 (1993)]. The ion wave functions are an improvement over those of Clementi and Roetti, and Koga er al. [J. Phys. B 26, 2529 (1993)]. In all cases, the current wave functions predict energies within 1.3X10(-5) hartrees of the numerical Hartree-Fock limit. (C) 1995 American Institute of Physics.

引用

页码：3000 / 3005

页数：6

共 18 条

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