Potential energy surfaces for Rh?CO from DFT calculations
نویسندگان
چکیده
منابع مشابه
Potential Energy Surfaces for Rh-CO from DFT Calculations
We present potential energy surfaces for Rh-CO obtained from density functional theory for two electronic states of Rh-CO. We have performed local spin-density calculations including relativistic as well as gradient corrections. The construction of a reasonably accurate atom-atom potential for Rh-CO is not possible. We were much more successful in constructing the potential energy surfaces by r...
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Adiabatic representation Representation in which the electronic wave functions are calculated for fixed (i.e., nonmoving) nuclei. Avoided intersection Case in which two potential energy surfaces come together but do not intersect. Conical intersection Case in which two potential energy surfaces intersect such that their separation decreases to zero linearly in the relevant nuclear coordinates. ...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 1994
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.540151002