Rotation-vibration energy levels of H2O and C3 calculated using the nonrigid bender Hamiltonian |
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| Institution: | 1. J. Heyrovský Institute of Physical Chemistry v.v.i., Czech Academy of Sciences, Dolejškova 2155/3, 182 23 Prague 8, Czech Republic;2. Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, Zurich CH-8093, Switzerland;1. National Institute of Standards and Technology, JILA, Boulder, CO 80309, USA;2. Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109, USA;3. NASA - Goddard Space Flight Center, Planetary Systems Laboratory (693), Greenbelt, MD 20771, USA;4. American University, Washington, DC 20016, USA |
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| Abstract: | We have written a new computer program for diagonalizing the nonrigid bender Hamiltonian, and have based the program entirely on the theory as reviewed by P. Jensen Comp. Phys. Rep. 1, 1–56 (1983)] and P. Jensen and P. R. Bunker J. Mol. Spectrosc. 118, 18–39 (1986)]. Using this program we can calculate the rotation-vibration energy levels of a triatomic molecule from the potential energy function. The program is an improvement over an earlier version, particularly in the systematic treatment of all singular terms, and in the allowance made for the dependence of all perturbation energy denominators on the bending quantum number v2 and rotation quantum number K. The new program can be used for symmetric and unsymmetric triatomic molecules. In the present paper we test the program by applying it to the calculation of the rotation-vibration energy levels of C3 from an ab initio potential surface, and of H2O from ab initio and experimental potential surfaces. |
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