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A test of an adiabatic treatment of rotation for vibration/rotation energies of polyatomic molecules

✍ Scribed by Joel M. Bowman

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
463 KB
Volume
217
Category
Article
ISSN
0009-2614

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✦ Synopsis

A test of a quantum adiabatic treatment of rotational energy for the calculation ofvibrational/rotational energies and dynamics of polyatomic molecules is presented. The approach is given in detail for triatomic systems, where it is shown, in the symmetrictop limit, to be the quantum analog of an earlier semiclassical Hamiltonian of McCurdy and Miller. A test of the adiabatic and standard centrifugal sudden decoupling methods is made for all the bound states of HCO for total angular momentum of one. The adiabatic approach is shown to be significantly more accurate that the centrifugal sudden approximation.

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