INTERACTION BETWEEN 2 CO ATOMS - AN ALL ELECTRON ABINITIO HF-CI INVESTIGATION

被引:57
作者
SHIM, I
GINGERICH, KA
机构
关键词
D O I
10.1063/1.445450
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:5693 / 5698
页数:6
相关论文
共 21 条
[1]  
ALMLOF J, 1973, 2ND P SEM COMP PROBL, P14
[2]  
BAGUS PS, ALCHEMY PROGRAM SYST
[3]   GROUND STATES CONFIGURATIONS AND TRUNCATED ORBITAL BASES OF IRON-SERIES ATOMS [J].
CLAYDON, CR ;
CARLSON, KD .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (03) :1331-&
[4]   MOLECULAR-ORBITAL THEORY OF DIATOMIC-MOLECULES OF FIRST ROW TRANSITION-METALS [J].
COOPER, WF ;
CLARKE, GA ;
HARE, CR .
JOURNAL OF PHYSICAL CHEMISTRY, 1972, 76 (16) :2268-&
[5]   BONDING IN THE DIRUTHENIUM MOLECULE BY ABINITIO CALCULATIONS [J].
COTTON, FA ;
SHIM, I .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (25) :7025-7029
[6]  
Donohue J., 1982, STRUCTURES ELEMENTS
[7]   DENSITY FUNCTIONAL THEORY AND MOLECULAR BONDING .3. IRON-SERIES DIMERS [J].
HARRIS, J ;
JONES, RO .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (02) :830-841
[8]   DISSOCIATION ENERGIES OF DIATOMIC MOLECULES OF TRANSITION ELEMENTS .2. TITANIUM CHROMIUM MANGANESE AND COBALT [J].
KANT, A ;
STRAUSS, B .
JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (12) :3806-&
[9]   RELATIVISTIC CONTRIBUTIONS TO THE LOW-LYING EXCITATION-ENERGIES AND IONIZATION-POTENTIALS OF THE TRANSITION-METALS [J].
MARTIN, RL ;
HAY, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (09) :4539-4545
[10]  
RAFFENET.RC, 1973, J CHEM PHYS, V58, P4452, DOI 10.1063/1.1679007