MOLECULAR ELECTROSTATIC POTENTIALS AND ELECTRON DEFORMATION DENSITIES FROM X-ALPHA CALCULATIONS - THE CASE OF O-2, O-2- AND O-2(2-)

被引:10
作者
ROCH, M
WEBER, J
机构
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D O I
10.1016/0009-2614(85)80026-9
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 ;
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页码:268 / 274
页数:7
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共 25 条
[1]  
AUE DH, 1979, GAS PHASE ION CHEM, V2, P1
[2]   MOLECULAR CHARGE DISTRIBUTIONS AND CHEMICAL BINDING [J].
BADER, RFW ;
HENNEKER, WH ;
CADE, PE .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (09) :3341-&
[3]  
BINKLEY JS, GAUSSIAN 82
[4]   MOLECULAR-STRUCTURE OF THE HYDROPEROXYL ANION (HO2-) [J].
COHEN, D ;
BASCH, H ;
OSMAN, R .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (11) :5684-5686
[5]   CHEMICAL-BONDS WITHOUT BONDING ELECTRON-DENSITY - DOES THE DIFFERENCE ELECTRON-DENSITY ANALYSIS SUFFICE FOR A DESCRIPTION OF THE CHEMICAL-BOND [J].
CREMER, D ;
KRAKA, E .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1984, 23 (08) :627-628
[6]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[7]   THE ABSENCE OF BONDING ELECTRON-DENSITY IN CERTAIN COVALENT BONDS AS REVEALED BY X-RAY-ANALYSIS [J].
DUNITZ, JD ;
SEILER, P .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (24) :7056-7058
[8]  
GUBELMANN MH, 1983, STRUCT BOND, V55, P1
[9]   ONE-ELECTRON TRANSFER REDOX POTENTIALS OF FREE-RADICALS .1. OXYGEN-SUPEROXIDE SYSTEM [J].
ILAN, YA ;
CZAPSKI, G ;
MEISEL, D .
BIOCHIMICA ET BIOPHYSICA ACTA, 1976, 430 (02) :209-224
[10]  
Johnson K. H., 1973, ADV QUANTUM CHEM, V7, P143