MOLECULAR GEOMETRIES BY THE EXTENDED HUCKEL MOLECULAR-ORBITAL METHOD

被引：199

作者：

CALZAFERRI, G

FORSS, L

KAMBER, I

机构：

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1989年 / 93卷 / 14期

关键词：

D O I：

10.1021/j100351a013

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：

引用

页码：5366 / 5371

页数：6

共 38 条

[1]

Albright T.A., 1985, ORBITAL INTERACTIONS

[2] COUNTERINTUITIVE ORBITAL MIXING IN SEMI-EMPIRICAL AND ABINITIO MOLECULAR-ORBITAL CALCULATIONS [J].

AMMETER, JH ;

BURGI, HB ;

THIBEAULT, JC ;

HOFFMANN, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (12) :3686-3692

[3] DERIVATION OF EXTENDED HUCKEL METHOD WITH CORRECTIONS - ONE ELECTRON MOLECULAR-ORBITAL THEORY FOR ENERGY-LEVEL AND STRUCTURE DETERMINATIONS [J].

ANDERSON, AB .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (03) :1187-1188

[4] STRUCTURES AND ELECTRONIC PROPERTIES OF COPPER CLUSTERS AND BULK - COMMENTS ON MULLIKEN-WALSH DIAGRAMS AND ON CRITICISMS OF EXTENDED HUCKEL PROCEDURE [J].

ANDERSON, AB .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (04) :1744-1751

[5] TOWARD A BETTER UNDERSTANDING OF THE ATOM SUPERPOSITION AND ELECTRON DELOCALIZATION MOLECULAR-ORBITAL THEORY AND A SYSTEMATIC TEST - DIATOMIC OXIDES OF THE 1ST TRANSITION-METAL SERIES, BONDING AND TRENDS [J].

ANDERSON, AB ;

GRIMES, RW ;

HONG, SY .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (16) :4245-4250

[6] MOLECULAR-ORBITAL THEORY OF BONDING IN FEO AND CHEMISORBED OXYGEN ON FE(100) [J].

ANDERSON, AB .

PHYSICAL REVIEW B, 1977, 16 (02) :900-905

[7] THEORY OF UV SPECTRA FOR NI2 AND NI3 AND HYPOTHESIS FOR ARGON MATRIX FREQUENCY-SHIFTS FOR NI ATOMS [J].

ANDERSON, AB .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (11) :5108-5111

[8] DESCRIPTION OF DIATOMIC-MOLECULES USING ONE ELECTRON CONFIGURATION ENERGIES WITH 2-BODY INTERACTIONS [J].

ANDERSON, AB ;

HOFFMANN, R .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (11) :4271-4273

[9] COMPARISON OF BONDING IN 1ST TRANSITION-METAL SERIES - DIATOMIC AND BULK SULFIDES AND OXIDES [J].

ANDERSON, AB ;

HONG, SY ;

SMIALEK, JL .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (16) :4250-4254

[10]

Ballhausen C.J., 1965, MOL ORBITAL THEORY

← 1 2 3 4 →