STABILITY OF DOUBLY-CHARGED NEGATIVE-IONS OF ATOMS IN THE DENSITY-FUNCTIONAL THEORY

被引：0

作者：

GUO, YF ^{[1
]}

WHITEHEAD, MA ^{[1
]}

机构：

[1] UNIV OXFORD, DEPT THEORET CHEM, OXFORD OX1 3UB, ENGLAND

来源：

CROATICA CHEMICA ACTA | 1991年 / 64卷 / 02期

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A Watson sphere removed to infinity is used to calculate, doubly charged negative ions of the atoms B, C, N, O, Al, Si, P, and S by the electron-correlation and self-interaction corrected generalized exchange local-spin-density functional theory. These second electron affinities are compared to other theoretical calculations and show the doubly charged negative ions of these atoms to be unstable even when the Watson sphere radius is made infinite by an algebraic equation, but less unstable than in ionic crystals.

引用

页码：217 / 227

页数：11

共 53 条

[31] ON THE SEARCH FOR O-2-
HIRD, B
ALI, SP
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (06) : 3620 - 3621
[32] HIRD B, 1979, CAN J PHYS, V56, P867
[33] BINDING-ENERGIES IN ATOMIC NEGATIVE-IONS .2.
HOTOP, H
LINEBERGER, WC
[J]. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1985, 14 (03) : 731 - 750
[34] QUANTUM CHEMISTRY
JOHNSON, KH
[J]. ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1975, 26 : 39 - 57
[35] JOHNSON KH, 1972, J PHYS C, V3, P195
[36] ON THE STABILITIES OF THE SINGLY AND DOUBLY NEGATIVE ATOMIC IONS OF SI, P, S, AND CL
KALCHER, J
[J]. CHEMICAL PHYSICS, 1987, 115 (01) : 33 - 42
[37] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
[38] KOSTYK RJ, IN PRESS J MOL STRUC
[39] GENERALIZED EXCHANGE LOCAL-SPIN-DENSITY-FUNCTIONAL THEORY - INTRODUCTION AND THEORY
MANOLI, S
WHITEHEAD, MA
[J]. PHYSICAL REVIEW A, 1986, 34 (06): : 4629 - 4640
[40] MANOLI S, 1988, PHYS REV A, V38, P360

← 1 2 3 4 5 6 →