AB-INITIO SCF-MO CALCULATION OF IONIZATION ENERGIES AND CHARGE-DISTRIBUTIONS OF TCNQ AND ITS MONOVALENT AND DIVALENT ANIONS

被引：101

作者：

JONKMAN, HT ^{[1
]}

VELDE, GAVD ^{[1
]}

NIEUWPOORT, WC ^{[1
]}

机构：

[1] UNIV GRONINGEN, DEPT CHEM, THEORET CHEM GRP, GRONINGEN, NETHERLANDS

来源：

CHEMICAL PHYSICS LETTERS | 1974年 / 25卷 / 01期

关键词：

D O I：

10.1016/0009-2614(74)80332-5

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：62 / 65

页数：4

共 49 条

[41] ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPLEXES CONTAINING ORGANIC LIGANDS .3. LOW-ENERGY PHOTOELECTRON-SPECTRA AND AB-INITIO SCF-MO CALCULATIONS OF IRON TRICARBONYL CYCLOBUTADIENE
HALL, MB
HILLIER, IH
CONNOR, JA
GUEST, MF
LLOYD, DR
MOLECULAR PHYSICS, 1975, 30 (03) : 839 - 848
[42] Fragmentation position dependency of the total energy and atomic charge difference between the fragment MO method and conventional ab initio SCF-MO method. A case of (-)-epicatechin gallate with STO-3G basis set
Tamura, Katsuhiro
Inadomi, Yuichi
Nagashima, Umpei
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2007, 80 (04) : 721 - 723
[43] Fragmentation position dependency of the total energy and atomic charge difference between the fragment MO method and conventional ab initio SCF-MO method. A case of (-)-epicatechin gallate with STO-3G basis set
Tamura, Katsuhiro
Inadomi, Yuichi
Nagashima, Umpei
Bulletin of the Chemical Society of Japan, 2007, 80 (04): : 721 - 723
[44] ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPLEXES CONTAINING ORGANIC LIGANDS .1. LOW AND HIGH-ENERGY PHOTOELECTRON-SPECTRA AND AB-INITIO SCF-MO CALCULATIONS OF IRON TRICARBONYL BUTADIENE
CONNOR, JA
DERRICK, LMR
HALL, MB
HILLIER, IH
GUEST, MF
HIGGINSO.BR
LLOYD, DR
MOLECULAR PHYSICS, 1974, 28 (05) : 1193 - 1205
[45] ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPLEXES CONTAINING ORGANIC LIGANDS .4. LOW AND HIGH-ENERGY PHOTOELECTRON-SPECTRA AND AB-INITIO SCF-MO CALCULATIONS OF IRON TRICARBONYL TRIMETHYLENEMETHANE
CONNOR, JA
DERRICK, LMR
HILLIER, IH
GUEST, MF
LLOYD, DR
MOLECULAR PHYSICS, 1976, 31 (01) : 23 - 32
[46] BONDING OF IONS PO43-, SO42-, CLO4-, CLO3- AND CO32- AS STUDIED BY X-RAY SPECTROSCOPY AND AB-INITIO SCF-MO CALCULATIONS
CONNOR, JA
BARBER, M
SAUNDERS, VR
HILLIER, IH
MOLECULAR PHYSICS, 1972, 23 (01) : 81 - +
[47] ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPLEXES CONTAINING ORGANIC LIGANDS .2. LOW-ENERGY PHOTOELECTRON-SPECTRA AND AB-INITIO SCF-MO CALCULATIONS OF DIBENZENE CHROMIUM AND BENZENE CHROMIUM TRICARBONYL
GUEST, MF
HILLIER, IH
HIGGINSON, BR
LLOYD, DR
MOLECULAR PHYSICS, 1975, 29 (01) : 113 - 128
[48] AB-INITIO MOLECULAR-ORBITAL CALCULATIONS OF TRANSITION-METAL COMPLEXES .3. GROUND-STATES OF PERMANGANATE, CHROMATE AND VANADATE IONS AS STUDIED BY EXTENDED BASIS SCF-MO CALCULATIONS AND X-RAY SPECTROSCOPY
CONNOR, JA
BARBER, M
SAUNDERS, VR
WOOD, MH
HILLIER, IH
MOLECULAR PHYSICS, 1972, 24 (03) : 497 - +
[49] AB-INITIO MO STUDY ON THE PERIODIC TRENDS IN STRUCTURES AND ENERGIES OF HYPERVALENT COMPOUNDS - 4-COORDINATED XH(4)(-) AND XF(4)(-) ANIONS CONTAINING A GROUP-15 CENTRAL ATOM (X=P, AS, SB, BI)
MOC, J
MOROKUMA, K
INORGANIC CHEMISTRY, 1994, 33 (03) : 551 - 560

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