On nonadiabatic calculation of dipole moments
نویسندگان
چکیده
منابع مشابه
Nonadiabatic Calculation of Dipole Moments
We review some of the few available nonadiabatic calculations of dipole moments. We show that those carried out in a laboratory–fixed set of coordinate axes are bound to fail and discuss the more reasonable ones in a molecule–fixed reference frame. For completeness we also describe the standard Born–Oppenheimer calculations of dipole moments. We briefly address the experimental estimation of di...
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The relativistic configuration interaction valence-bond method has been used to calculate permanent and transition electric dipole moments of the KRb heteronuclear molecule as a function of internuclear separation. The permanent dipole moment of the ground-state X S potential is found to be 0.30~2! ea0 at the equilibrium internuclear separation with excess negative charge on the potassium atom....
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2009
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3121507