THE RELATIONSHIP OF THE VIRTUAL ORBITALS OF SELF-CONSISTENT-FIELD THEORY TO TEMPORARY NEGATIVE-IONS IN ELECTRON-SCATTERING FROM MOLECULES

被引：128

作者：

CHEN, DH ^{[1
]}

GALLUP, GA ^{[1
]}

机构：

[1] UNIV NEBRASKA,DEPT CHEM,LINCOLN,NE 68588

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 12期

关键词：

D O I：

10.1063/1.459228

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 theory given here shows how certain of the virtual orbitals of self-consistent field (SCF) theory provide a natural ingredient for constructing basis functions to study the shape resonances associated with temporary molecular ions. We give specific calculations of resonant behavior in H22, N2, ethylene, cyclopropene, and cyclobutene. In addition, we show how the theory can rationalize the relationship between Koopmans' theorem values of the energy of a resonance and the experimental values.

引用

页码：8893 / 8901

页数：9

共 40 条

[1] Abramowitz M., 1965, HDB MATH FUNCTIONS
[2] VIBRATIONAL EXCITATION AND DISSOCIATIVE ATTACHMENT IN SCATTERING OF ELECTRONS BY HYDROGEN MOLECULES
BARDSLEY, JN
HERZENBERG, A
MANDL, F
[J]. PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1966, 89 (564P): : 321 - +
[3] PROJECTION OPERATOR CALCULATIONS FOR MOLECULAR SHAPE RESONANCES - THE 2-SIGMA-U+ RESONANCE IN ELECTRON-HYDROGEN SCATTERING
BERMAN, M
MUNDEL, C
DOMCKE, W
[J]. PHYSICAL REVIEW A, 1985, 31 (02): : 641 - 651
[4] BURKE PG, 1987, ELECTRON MOL SCATTER
[5] APPLICATION OF THE STABILIZATION METHOD TO THE N-2-(1 2-PI-G) AND MG- (1 2P) TEMPORARY ANION STATES
CHAO, JSY
FALCETTA, MF
JORDAN, KD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (02) : 1125 - 1135
[6] COLLINS LA, 1988, ELECTRON MOL SCATTER
[7] A NEW METHOD FOR COMPUTING PROPERTIES OF NEGATIVE-ION RESONANCES WITH APPLICATION TO 2-SIGMAU+ STATES OF H-2-
DEROSE, E
GISLASON, EA
SABELLI, NH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (10) : 4577 - 4584
[8] THEORY OF VIBRATIONAL STRUCTURE OF RESONANCES IN ELECTRON-MOLECULE SCATTERING
DOMCKE, W
CEDERBAUM, LS
[J]. PHYSICAL REVIEW A, 1977, 16 (04): : 1465 - 1482
[9] ABSOLUTE CROSS-SECTIONS FROM THE BOOMERANG MODEL FOR RESONANT ELECTRON-MOLECULE SCATTERING
DUBE, L
HERZENBERG, A
[J]. PHYSICAL REVIEW A, 1979, 20 (01): : 194 - 213
[10] Dunning T. H., 1977, METHODS ELECT STRUCT, P1

← 1 2 3 4 →