Physics – Chemical Physics
Scientific paper
1997-01-21
Physics
Chemical Physics
submitted to Journal of Chemical Physics, 23 pages, REVTeX, no figures
Scientific paper
10.1063/1.474802
A very efficient large-order perturbation theory is formulated for the nuclear motion of a linear triatomic molecule. To demonstrate the method, all of the experimentally observed rotational energies, with values of $J$ almost up to 100, for the ground and first excited vibrational states of CO$_2$ and for the ground vibrational states of N$_2$O and of OCS are calculated. All coupling between vibration and rotation is included. The perturbation expansions reported here are rapidly convergent. The perturbation parameter is $D^{-1/2}$, where $D$ is the dimensionality of space. Increasing $D$ is qualitatively similar to increasing the angular momentum quantum number $J$. Therefore, this approach is especially suited for states with high rotational excitation. The computational cost of the method scales only as $JN_v^{5/3}$, where $N_v$ is the size of the vibrational basis set.
Goodson David Z.
Suvernev Andrei A.
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