Full dimensional Franck-Condon factors for the acetylene à 1Au—X̃ Σg+1 transition. I. Method for calculating polyatomic linear—bent vibrational intensity factors and evaluation of calculated intensities for the gerade vibrational modes in acetylene
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چکیده
منابع مشابه
Full dimensional Franck-Condon factors for the acetylene à (1)Au-X̃ (1)Σ(g)(+) transition. II. Vibrational overlap factors for levels involving excitation in ungerade modes.
A full-dimensional Franck-Condon calculation has been applied to the à (1)Au-X̃ 1Σg+ transition in acetylene in the harmonic normal mode basis. Details of the calculation are discussed in Part I of this series. To our knowledge, this is the first full-dimensional Franck-Condon calculation on a tetra-atomic molecule undergoing a linear-to-bent geometry change. In the current work, the vibrational...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4896532