An SCF-MS-Xα study of the bonding and nuclear quadrupole coupling in diatomic halogens and interhalogens in the ground X 1 Σ and B 3 Π 0 excited states
作者： Graham A. Bowmaker , Peter D.W. Boyd
DOI: 10.1016/0166-1280(87)85031-5
关键词: Quadrupole 、 Dipole 、 Electronic structure 、 Coupling constant 、 Ground state 、 Atomic physics 、 Excited state 、 Chemistry 、 Atomic orbital 、 Diatomic molecule 、 Physical and Theoretical Chemistry 、 Biochemistry 、 Condensed matter physics
摘要: SCF-MS-Xα calculations of the electronic structure diatomic halogens and interhalogens XY (X = I, Br, Cl; Y Cl, F) have been used to investigate bonding nuclear quadrupole coupling in these molecules. Calculations carried out for ground X 1 Σ state, excited B 3 Π0 state case I2, Br2, ICl IBr. Good agreement (to within 10% most cases) is obtained between calculated observed constants molecules state. For not as good, but calculation does reproduce decrease less than one quarter their values, analysis contributions field gradients clearly shows reasons this. The electric dipole moments also calculated. However, prove be much more strongly dependent on variables (atomic sphere radii, inclusion d orbitals). results test some assumptions made Townes Dailey method data.
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