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

[31] AB-INITIO CALCULATIONS ON FIRST-ROW TRANSITION-METAL PORPHYRINS .1. GEOMETRICAL DETAILS, CHARGE-DISTRIBUTIONS AND THE EFFECTS OF ADDITIONAL CHARGE
ZWAANS, R
VANLENTHE, JH
DENBOER, DHW
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1995, 339 : 153 - 160
[32] THE MOLECULAR-STRUCTURE OF 1,3-BUTADIEN-1-OL AND 1,3-BUTADIEN-2-OL - AN AB-INITIO SCF-MO STUDY
RIBEIROCLARO, PJA
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1993, 102 : 141 - 149
[33] MOLECULAR-STRUCTURES OF CIS-S-ETHYL AND TRANS-S-ETHYL THIOCROTONATE - A COMBINED VIBRATIONAL SPECTROSCOPIC AND AB-INITIO SCF-MO STUDY
FAUSTO, R
TONGE, PJ
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JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1994, 90 (23): : 3491 - 3503
[34] STABILITY AND ELECTRON-STRUCTURE OF CLASSICAL AND NON-CLASSICAL ETHYL CATION STUDIED VIA SAI-(SIMPLIFIED AB-INITIO)-SCF-MO CALCULATIONS
KOHLER, HJ
VOLKMER, P
KLOPPER, D
BIRNSTOCK, F
ZEITSCHRIFT FUR CHEMIE, 1974, 14 (12): : 479 - 481
[35] AB-INITIO LCAO-SCF-MO TREATMENT OF SULFUR-COMPOUNDS .1. GEOMETRY OPTIMIZATION AND CHARGE-DISTRIBUTION OF SULFINES
BERNARDI, F
MACCAGNANI, G
MANGINI, A
ANALES DE QUIMICA, 1974, 70 (12): : 1199 - 1203
[36] SYSTEMATIC AB-INITIO LCAO-MO-SCF STUDY OF IONIZATION-POTENTIALS, ELECTRON, PROTON, HYDROGEN, AND HYDRIDE AFFINITIES OF SHN MOLECULES AND IONS
KARI, RE
CSIZMADIA, IG
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1975, 53 (24): : 3747 - 3756
[37] WEAK INTERMOLECULAR INTERACTION .3. AB-INITIO SCF CALCULATION OF INTERACTION ENERGY AND ITS COMPONENTS NEAR VAN WAALS MINIMUM
URBAN, M
HOBZA, P
THEORETICA CHIMICA ACTA, 1975, 36 (03): : 207 - 214
[38] MO AB-INITIO MCSCF CALCULATION OF THE CHARGE TOPOLOGY IN THE H-ABSTRACTION FROM CH4 BY MGO AND LIO MOLECULES
ARAY, Y
RODRIGUEZ, J
MURGICH, J
RUETTE, F
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (32): : 8393 - 8398
[39] SELECTIVE PI-FACIAL BINDING OF METAL-CATIONS TO TRIINDENOTRIPHENYLENE AS A POSSIBLE CATALYTIC ROUTE TO C-60 PRECURSORS - A MNDO, PM3 AND AB-INITIO SCF-MO STUDY
PLATER, MJ
RZEPA, HS
STOPPA, F
STOSSEL, S
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1994, (03): : 399 - 400
[40] ELECTRONIC-STRUCTURE OF NICKEL TETRACYANONICKELATE NI(CN)2-/4 AND NICKEL CARBONYL NI(CO)4 - AB-INITIO LCAO-MO-SCF CALCULATION
DEMUYNCK, J
VEILLARD, A
THEORETICA CHIMICA ACTA, 1973, 28 (03): : 241 - 265

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