On nonadiabatic calculation of dipole moments.
نویسنده
چکیده
We show that a recent non-Born-Oppenheimer calculation of dipole moments exhibits obscure points and is not consistent with the well known Hellmann-Feynman theorem.
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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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 130 16 شماره
صفحات -
تاریخ انتشار 2009