LARGE MCHF CALCULATIONS ON THE ELECTRON-AFFINITY OF BORON

被引：38

作者：

SUNDHOLM, D ^{[1
]}

OLSEN, J ^{[1
]}

机构：

[1] UNIV LUND, CTR CHEM, S-22100 LUND, SWEDEN

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 171卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(90)80049-J

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 electron affinity (EA) of boron is evaluated by large-scale multiconfigurational Hartree-Fock calculations. A newly developed finite-element MCHF program allowing very large CI expansion is used. Systematic studies of the convergence of the electron affinity with respect to the size of the active space are reported. The obtained theoretical value is 0.2668 (30) eV compared to the experimental value of 0.277 (10) eV. © 1990.

引用

页码：53 / 57

页数：5

共 50 条

[1] MULTICONFIGURATION-HARTREE-FOCK CALCULATIONS FOR THE ELECTRON-AFFINITY OF BORON
FISCHER, CF
YNNERMAN, A
GAIGALAS, G
PHYSICAL REVIEW A, 1995, 51 (06): : 4611 - 4616
[2] SAC CI CALCULATIONS OF THE ELECTRON-AFFINITY OF HCO
WASADA, H
HIRAO, K
CHEMICAL PHYSICS LETTERS, 1987, 139 (02) : 155 - 158
[3] ELECTRON PROPAGATOR CALCULATIONS ON THE ELECTRON-AFFINITY OF C-5
ORTIZ, JV
CHEMICAL PHYSICS LETTERS, 1993, 216 (3-6) : 319 - 323
[4] CORRELATED CALCULATIONS OF THE ELECTRON-AFFINITY OF HC2
LIMA, EG
CANUTO, S
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1988, : 199 - 205
[5] CALCULATIONS ON THE ELECTRON-AFFINITY OF SILYLENE (SIH2)
NGUYEN, MT
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1988, 41 (3-4): : 391 - 397
[6] ELECTRON-AFFINITY
DUNEVEIN, DH
CHEMISTRY IN BRITAIN, 1980, 16 (01) : 14 - 14
[7] THEORETICAL AB-INITIO CALCULATIONS OF THE ELECTRON-AFFINITY OF THYMINE
OYLER, NA
ADAMOWICZ, L
CHEMICAL PHYSICS LETTERS, 1994, 219 (3-4) : 223 - 227
[8] THE PERIODICITY OF ELECTRON-AFFINITY
MYERS, RT
JOURNAL OF CHEMICAL EDUCATION, 1990, 67 (04) : 307 - 308
[9] THE ELECTRON-AFFINITY OF PLATINUM
GIBSON, ND
DAVIES, BJ
LARSON, DJ
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (06): : 5104 - 5105
[10] ELECTRON-AFFINITY OF STRONTIUM
BERKOVITS, D
BOARETTO, E
GHELBERG, S
HEBER, O
PAUL, M
PHYSICAL REVIEW LETTERS, 1995, 75 (03) : 414 - 417

← 1 2 3 4 5 →