STUDIES IN CONFIGURATION INTERACTION .2. DETERMINATION OF CHARGE - AND SPIN-DENSITY FUNCTIONS IN PI-ELECTRON SYSTEMS

被引：7

作者：

COOPER, IL

MCWEENY, R

机构：

[1] Department of Chemistry, The University, Sheffield

[2] Department of Chemistry, University of Manchester

来源：

JOURNAL OF CHEMICAL PHYSICS | 1968年 / 49卷 / 07期

关键词：

D O I：

10.1063/1.1670574

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：

Results of calculations of spin- and charge-density functions are presented for some small π-electron systems, using a configuration-interaction procedure which applies equally well to both molecular-orbital and valence-bond approximation methods, and thus provides a direct comparison of the two methods.

引用

页码：3223 / &

共 21 条

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[2] BRILLOUIN L, 1934, CHAMPS SELFCONSISTEN
[3] COOPER IA, UNPUBLISHED
[4] COOPER IL, 1967, THESIS U EDINBURGH
[5] COOPER IL, 1964, J CHEM PHYS, V45, P226
[6] CURRIE CL, 1964, J CHEM PHYS, V41, P1062
[7] CI CALCULATION OF SPIN DENSITIES IN PI-RADICALS AND IONS USING HUCKEL ORBITALS AS A BASIS
HINCHLIFFE, A
[J]. THEORETICA CHIMICA ACTA, 1967, 7 (01): : 25 - +
[8] Lefebvre R., 1957, J CHIM PHYS, V54, P168
[9] THE ELECTRONIC SPECTRA OF AROMATIC MOLECULES .4. EXCITED STATES OF ODD ALTERNANT HYDROCARBON RADICALS AND IONS
LONGUETHIGGINS, HC
POPLE, JA
[J]. PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1955, 68 (07): : 591 - 600
[10] Lowdin P.-O., 1964, MOL ORBITALS CHEM PH, P305

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