dorsal/arxiv
View SchemaDimensional perturbation theory for vibration-rotation spectra of linear triatomic molecules
| Authors | Andrei A. Suvernev, David Z. Goodson |
|---|---|
| Categories | |
| ArXiv ID | physics/9701015 |
| URL | https://arxiv.org/abs/physics/9701015 |
| DOI | 10.1063/1.474802 |
Abstract
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.
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"date_created": "2026-03-02T18:01:17.834000Z",
"date_modified": "2026-03-02T18:01:17.834000Z",
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"abstract": "A very efficient large-order perturbation theory is formulated for the\nnuclear motion of a linear triatomic molecule. To demonstrate the method, all\nof the experimentally observed rotational energies, with values of $J$ almost\nup to 100, for the ground and first excited vibrational states of CO$_2$ and\nfor the ground vibrational states of N$_2$O and of OCS are calculated. All\ncoupling between vibration and rotation is included. The perturbation\nexpansions reported here are rapidly convergent. The perturbation parameter is\n$D^{-1/2}$, where $D$ is the dimensionality of space. Increasing $D$ is\nqualitatively similar to increasing the angular momentum quantum number $J$.\nTherefore, this approach is especially suited for states with high rotational\nexcitation. The computational cost of the method scales only as $JN_v^{5/3}$,\nwhere $N_v$ is the size of the vibrational basis set.",
"arxiv_id": "physics/9701015",
"authors": [
"Andrei A. Suvernev",
"David Z. Goodson"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1063/1.474802",
"title": "Dimensional perturbation theory for vibration-rotation spectra of linear triatomic molecules",
"url": "https://arxiv.org/abs/physics/9701015"
},
"schema_id": "dorsal/arxiv",
"source": {
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