ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Semiclassical vibrational energies are calculated for nonrotating, three-dimensional HCO, H2O, and H2CO by the adiabatic switching method. For HCO and H2O the Hamiltonian is given in a body-fixed frame in terms of Jacobi coordinates. Several zero-order Hamiltonians for adiabatic switching to the full Hamiltonian are considered. The simple, "obvious'' choices do not yield stable results; however, a nonseparable zero-order Hamiltonian, which can be transformed to a simple normal form, does give stable results. Semiclassical quantization is done with the transformed zero-order Hamiltonian, initial conditions are obtained in terms of the Jacobi coordinates, and adiabatic switching is done in these coordinates. The Watson Hamiltonian is used for H2CO in a straightforward fashion. In all cases, the semiclassical energies are in good agreement with quantum mechanical results, and for H2O in excellent agreement with other semiclassical results.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.454969
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