NUMERICAL HARTREE-FOCK ENERGIES OF SINGLY CHARGED CATIONS AND ANIONS WITH N-LESS-THAN-OR-EQUAL-TO-54

被引：43

作者：

KOGA, T

TATEWAKI, H

THAKKAR, AJ

机构：

[1] NAGOYA CITY UNIV,CTR COMPUTAT,NAGOYA,AICHI 468,JAPAN

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 11期

关键词：

D O I：

10.1063/1.466808

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：

Numerical Hartree-Fock (NHF) calculations have been performed for the singly charged cations Li+-Cs+ and anions H--I- in their ground states. For the cations, the NHF values in the literature are found to be insufficiently accurate, while for the anions our NHF study covers the whole series H--I- (except Sc- and Pd-) for the first time. Atomic ionization potentials and electron affinities are computed and compared with experiment.

引用

页码：8140 / 8144

页数：5

共 18 条

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

BUNGE, CF ;

BARRIENTOS, JA ;

BUNGE, AV ;

COGORDAN, JA .

PHYSICAL REVIEW A, 1992, 46 (07) :3691-3696

[2] ROOTHAAN-HARTREE-FOCK GROUND-STATE ATOMIC WAVE-FUNCTIONS - SLATER-TYPE ORBITAL EXPANSIONS AND EXPECTATION VALUES FOR Z=2-54 [J].

BUNGE, CF ;

BARRIENTOS, JA ;

BUNGE, AV .

ATOMIC DATA AND NUCLEAR DATA TABLES, 1993, 53 (01) :113-162

[3]

Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[4]

FRAGA S, 1976, HDB ATOMIC DATA

[5] HARTREE-FOCK PARAMETERS FOR ATOMS HELIUM TO RADON [J].

FROESE, C .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (05) :1417-&

[6]

Froese Fischer C., 1972, Computer Physics Communications, V4, P107, DOI 10.1016/0010-4655(72)90039-2

[7]

Froese Fischer C., 1973, Atomic Data and Nuclear Data Tables, V12, P87, DOI 10.1016/0092-640X(73)90014-4

[8]

Froese-Fischer C., 1977, HARTREE FOCK METHOD, DOI [10.1088/0031-9112/29/4/040, DOI 10.1088/0031-9112/29/4/040]

[9]

Froese-Fischer C, 1972, AT DATA NUCL DATA TA, V4, P301, DOI [10.1016/S0092-640X(72)80008-1, DOI 10.1016/S0092-640X(72)80008-1]

[10] BINDING-ENERGIES IN ATOMIC NEGATIVE-IONS .2. [J].

HOTOP, H ;

LINEBERGER, WC .

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1985, 14 (03) :731-750

← 1 2 →