GROUND-STATES OF MOLECULES .53. MNDO CALCULATIONS FOR MOLECULES CONTAINING CHLORINE

被引:115
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DEWAR, MJS
RZEPA, HS
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10.1002/jcc.540040207
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O6 [化学];
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0703 ;
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页码:158 / 169
页数:12
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[1]  
[Anonymous], 1966, ADV INORGANIC CHEM C
[2]   STRUCTURE AND ENERGETICS OF SIMPLE CARBENES CH2, CHF, CHCL, CHBR, CF2, AND CCL2 [J].
BAUSCHLICHER, CW ;
SCHAEFER, HF ;
BAGUS, PS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (22) :7106-7110
[3]   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
[4]   PREDICTION OF LARGE CORRECTIONS TO KOOPMANS THEOREM AND ABINITIO VERTICAL IONIZATION-POTENTIALS OF HOCL, FOCL AND CL2O [J].
CHONG, DP ;
HERRING, FG ;
TAKAHATA, Y .
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1978, 13 (01) :39-47
[5]   NUCLEAR QUADRUPOLE COUPLING CONSTANTS AND IONIC CHARACTER OF COVALENT BONDS [J].
CONSIDINE, WJ .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (10) :4036-+
[6]   MNDO STUDY OF OZONE AND ITS DECOMPOSITION INTO (O2+O) [J].
DEWAR, MJS ;
OLIVELLA, S ;
RZEPA, HS .
CHEMICAL PHYSICS LETTERS, 1977, 47 (01) :80-84
[7]   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
[8]   GROUND-STATES OF MOLECULES .41. MNDO RESULTS FOR MOLECULES CONTAINING BORON [J].
DEWAR, MJS ;
MCKEE, ML .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (16) :5231-5241
[9]   GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].
DEWAR, MJS ;
THIEL, W .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4899-4907
[10]   GROUND-STATES OF MOLECULES .40. MNDO RESULTS FOR MOLECULES CONTAINING FLUORINE [J].
DEWAR, MJS ;
RZEPA, HS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (01) :58-67