AN IMPROVED LCAO-MO-SCF PI-ELECTRON METHOD .2. HYDROCARBONS AND NITROGEN AND OXYGEN HETEROCYCLES

被引:30
作者
ADAMS, OW
MILLER, RL
机构
来源
THEORETICA CHIMICA ACTA | 1968年 / 12卷 / 02期
关键词
D O I
10.1007/BF00539387
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
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页码:151 / &
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[21]   LCAO-MO-SCF-CI SEMI-EMPIRICAL PI-ELECTRON CALCULATIONS ON HETEROAROMATIC SYSTEMS .I. HYDROXY AROMATIC COMPOUNDS [J].
PUKANIC, GW ;
FORSHEY, DR ;
WEGENER, JD ;
GREENSHI.JB .
THEORETICA CHIMICA ACTA, 1967, 9 (01) :38-&
[22]   PI-ELECTRON SCF-MO CALCULATIONS FOR DISUBSTITUTED BENZENE DERIVATIVES CONTAINING 2 DONOR GROUPS [J].
KISS, AI ;
SZOKE, J .
CHEMICAL PHYSICS LETTERS, 1973, 18 (02) :195-198
[23]   NON-EMPIRICAL LCAO-MO-SCF CALCULATIONS WITH GAUSSIAN TYPE FUNCTIONS ON ELECTROCYCLIC TRANSFORMATION OF CYCLOPROPYL TO ALLYL .2. ANION TRANSFORMATION [J].
CLARK, DT ;
ARMSTRON.DR .
THEORETICA CHIMICA ACTA, 1969, 14 (05) :370-&
[24]   SCALED ONE-ELECTRON HAMILTONIAN MODEL FOR OPEN-SHELL LCAO-MO-SCF CALCULATIONS - COMPARISON WITH THE RESTRICTED OPEN-SHELL METHOD OF ROOTHAAN [J].
BANERJEE, M ;
BHATTACHARYYA, SP .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1982, 21 (05) :905-915
[25]   GROUND STATES OF SIGMA-BONDED MOLECULES .3. VALENCE-SHELL AND PI-ELECTRON SCF MO CALCULATIONS FOR CONJUGATED HYDROCARBONS [J].
BAIRD, NC ;
DEWAR, MJS .
THEORETICA CHIMICA ACTA, 1967, 9 (01) :1-&
[26]   CITATION CLASSIC - STUDIES IN MOLECULAR-STRUCTURE .2. LCAO-MO-SCF WAVE-FUNCTIONS FOR SELECTED 1ST-ROW DIATOMIC-MOLECULES [J].
RANSIL, BJ .
CURRENT CONTENTS/ENGINEERING TECHNOLOGY & APPLIED SCIENCES, 1984, (35) :16-16
[27]   HUCKEL MOLECULAR-ORBITAL PI RESONANCE ENERGIES - 2 ELECTRON NITROGEN AND OXYGEN HETEROCYCLES [J].
HESS, BA ;
HOLYOKE, CW ;
SCHAAD, LJ .
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1972, :143-&
[28]   MO-LCAO-CALCULATIONS ON SULFUR CONTAINING PI-ELECTRON SYSTEMS .20. PPP-CALCULATIONS ON MERCAPTO-TROPYLIUM ION AND ISO-PI-ELECTRONIC SULFUR-HETEROCYCLES [J].
FABIAN, J ;
FABIAN, K ;
HARTMANN, H .
THEORETICA CHIMICA ACTA, 1968, 12 (04) :319-&
[29]   PI-ELECTRON STRUCTURE OF TRANS-1,2-DI-(PYRIDYL)-ETHYLENES .3. APPLICATION OF SCF-MO-CI METHOD [J].
LESKA, J .
MONATSHEFTE FUR CHEMIE, 1969, 100 (02) :545-&
[30]   DOUBLE-BOND FIXATION IN CONJUGATED PI-ELECTRON SYSTEMS .V. SELF-CONSISTENT FIELD CALCULATIONS FOR NONALTERNANT HYDROCARBONS AND NITROGEN HETEROCYCLES [J].
BINSCH, G ;
TAMIR, I .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1969, 91 (10) :2450-&