THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL

被引:15408
作者
DEWAR, MJS
ZOEBISCH, EG
HEALY, EF
STEWART, JJP
机构
关键词
D O I
10.1021/ja00299a024
中图分类号
O6 [化学];
学科分类号
0703 ;
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页码:3902 / 3909
页数:8
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[1]   GROUND-STATES OF MOLECULES .27. MINDO-3 CALCULATIONS FOR CHON SPECIES [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1302-1306
[2]   GROUND-STATES OF MOLECULES .28. MINDO-3 CALCULATIONS FOR COMPOUNDS CONTAINING CARBON, HYDROGEN, FLUORINE, AND CHLORINE [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1307-1311
[3]   GROUND-STATES OF MOLECULES .26. MINDO-3 CALCULATIONS FOR HYDROCARBONS [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1294-1301
[4]   GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1285-1293
[5]   CONROTATORY AND DISROTATORY STATIONARY-POINTS FOR THE ELECTROCYCLIC ISOMERIZATION OF CYCLOBUTENE TO CIS-BUTADIENE [J].
BREULET, J ;
SCHAEFER, HF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (05) :1221-1226
[6]   GROUND-STATES OF MOLECULES .51. MNDO (MODIFIED NEGLECT OF DIATOMIC OVERLAP) CALCULATIONS OF KINETIC ISOTOPE EFFECTS [J].
BROWN, SB ;
DEWAR, MJS ;
FORD, GP ;
NELSON, DJ ;
RZEPA, HS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (25) :7832-7836
[7]   MNDO CALCULATIONS ON HYDROGEN-BONDS - MODIFIED FUNCTION FOR CORE-CORE REPULSION [J].
BURSTEIN, KY ;
ISAEV, AN .
THEORETICA CHIMICA ACTA, 1984, 64 (05) :397-401
[8]   EFFICIENT AND ACCURATE CALCULATION OF ANION PROTON AFFINITIES [J].
CHANDRASEKHAR, J ;
ANDRADE, JG ;
SCHLEYER, PV .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (18) :5609-5612
[9]   GROUND-STATES OF MOLECULES .39. MNDO RESULTS FOR MOLECULES CONTAINING HYDROGEN, CARBON, NITROGEN, AND OXYGEN [J].
DEWAR, MJS ;
THIEL, W .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4907-4917
[10]   GASEOUS IONS .4. MINDO-3 CALCULATIONS FOR SOME SIMPLE ORGANIC CATIONS AND FOR THEIR HYDROGEN ELIMINATION-REACTIONS [J].
DEWAR, MJS ;
RZEPA, HS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (23) :7432-7439