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

[21] AB-INITIO LOCALIZED CHARGE-DISTRIBUTIONS - THEORY AND A DETAILED ANALYSIS OF THE WATER DIMER-HYDROGEN BOND
JENSEN, JH
GORDON, MS
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (20): : 8091 - 8107
[22] CONFORMATIONAL STUDY OF H3O+ ION BY AN MO-SCF AB-INITIO CALCULATION
ALLAVENA, M
LECLECH, E
JOURNAL OF MOLECULAR STRUCTURE, 1974, 22 (02) : 265 - 272
[23] AB-INITIO LCAO-MO-SCF STUDY OF METHINOPHOSPHIDE AND ITS RELATION TO HYDROGEN CYANIDE
ROBERT, JB
MARSMANN, H
ABSAR, I
VANWAZER, JR
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (14) : 3320 - &
[24] CONFORMATIONAL STUDIES OF ORTHO-NITRO AND META-NITRO ISOMERS OF DANTROLENE USING AB-INITIO SCF-MO PROCEDURES
RAYBURN, LL
CLIMER, AD
SHAIKH, AU
FIFER, EK
DARSEY, JA
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 184 - CHED
[25] AB-INITIO SCF-MO CALCULATIONS OF ELECTRONIC STRUCTURES OF PH3,PF3 AND PME3
HILLIER, IH
SAUNDERS, VR
TRANSACTIONS OF THE FARADAY SOCIETY, 1970, 66 (574): : 2401 - &
[26] D-ORBITAL PARTICIPATION IN BONDING IN MOLECULES CONTAINING PHOSPHORUS, SULPHUR, AND CHLORINE STUDIED BY AB-INITIO SCF-MO CALCULATIONS
HILLIER, IH
SAUNDERS, VR
JOURNAL OF THE CHEMICAL SOCIETY D-CHEMICAL COMMUNICATIONS, 1970, (18): : 1183 - &
[27] EXAMINATION OF CHARGE ALTERNATION IN CH4 AND CH3F FROM AB-INITIO LCAO SCF-MO WAVEFUNCTIONS AND THEIR LOCALIZED BOND ORBITALS
NALEWAY, CA
SCHWARTZ, ME
THEORETICA CHIMICA ACTA, 1973, 30 (04): : 347 - 352
[28] AN AB-INITIO LCGO-MO-SCF CALCULATION OF POTENTIAL ENERGY SURFACE FOR AN SN2-REACTION
RITCHIE, CD
CHAPPELL, GA
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (07) : 1819 - +
[29] BONDING, SPECTRA, AND GEOMETRY OF TETRACHLOROCUPRATE ION CUCL42- - AB-INITIO LCAO-MO-SCF CALCULATION
DEMUYNCK, J
VEILLARD, A
WAHLGREN, U
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (17) : 5563 - 5574
[30] HYDROGEN-BONDING IN ME2O..HC1 AND ME2O...HF - AB-INITIO SCF-MO STUDY
HINCHLIFFE, A
ADVANCES IN MOLECULAR RELAXATION AND INTERACTION PROCESSES, 1978, 13 (04): : 309 - 315

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