First-principle computations of rotational-vibrational transition probabilities
نویسندگان
چکیده
منابع مشابه
Reduced-dimensional quantum computations for the rotational-vibrational dynamics of F(-)-CH4 and F(-)-CH2D2.
Variational rotational-vibrational quantum chemical computations are performed for the F(-)-CH4 and F(-)-CH2D2 anion complexes using several reduced-dimensional models in a curvilinear polyspherical coordinate system and utilizing an accurate ab initio potential energy surface (PES). The implementation of the models is made practical by using the general rovibrational code GENIUSH, which constr...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 2008
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268970802054040