ROOTHAAN-HARTREE-FOCK WAVE-FUNCTIONS FOR ATOMS WITH Z-LESS-THAN-OR-EQUAL-TO-54

被引：77

作者：

KOGA, T

TATEWAKI, H

THAKKAR, AJ

机构：

[1] NAGOYA CITY UNIV, CTR COMPUTAT, NAGOYA, AICHI 467, JAPAN

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

来源：

PHYSICAL REVIEW A | 1993年 / 47卷 / 05期

关键词：

D O I：

10.1103/PhysRevA.47.4510

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The widely used Roothaan-Hartree-Fock wave functions of Clementi and Roetti [At. Data Nucl. Data Tables 14, 177 (1974)] for the atoms from He through Xe are improved by reoptimization of the exponents of the Slater-type basis functions. The largest improvement in the energy is 0.053 hartree for Cd.

引用

页码：4510 / 4512

页数：3

共 11 条

[1] HARTREE-FOCK AND ROOTHAAN-HARTREE-FOCK ENERGIES FOR THE GROUND-STATES OF HE THROUGH XE [J].