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AB INITIO DETERMINATION OF MOLECULAR PARAMETERS FOR ETHANE-LIKE MOLECULES

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/21358

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Title: AB INITIO DETERMINATION OF MOLECULAR PARAMETERS FOR ETHANE-LIKE MOLECULES
Creators: Cooper, J. R.; Xu, Li-Hong; Moazzen-Ahmadi, N.
Issue Date: 2004
Abstract: A new method has been developed for the ab initio determination of several vibration-torsion-rotational spectroscopic parameters for a symmetric top molecule with an internal rotor. In contrast to existing $methodologies^{a,b}$ which employ vibrational contact transformations either numerically or algebraically, the present model treats the molecule as vibrationally static but with a density distribution characteristic of the vibrational wavefunction. The second-order rotational constants A and B and torsional constant F, distortion parameters $D_{J}, D_{K}$, and $D_{JK}$, and torsional distortion parameters $D_{m}, D_{Jm}$, and $D_{Km}$ have been determined for a series of ethane-like molecules from the results of ab initio calculations done at the CCSD(T) level. The technique has been applied to the molecules $CH_{3}CH_{3}, CH_{3}CD_{3}, CD_{3}CD_{3}$, and $CH_{3}SiH_{3}$ with very promising results. Preliminary results for the potential constants $F_{3J}$ and $F_{3K}$ are also in excellent agreement with global fit values.
URI: http://hdl.handle.net/1811/21358
Other Identifiers: 2004-RJ-10
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