Fourier-transform microwave spectroscopy and determination of the three dimensional potential energy surface for Ar-CS
Pure rotational transitions of the Ar-CS van der Waals complex have been observed by Fourier Transform Microwave (FTMW) and FTMW-millimeter wave double resonance spectroscopy. Rotational transitions of v(s) = 0, 1, and 2 were able to be observed for normal CS, together with those of C(34)S in v(s) =...
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Veröffentlicht in: | The Journal of chemical physics 2014-03, Vol.140 (10), p.104310-104310 |
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Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | Pure rotational transitions of the Ar-CS van der Waals complex have been observed by Fourier Transform Microwave (FTMW) and FTMW-millimeter wave double resonance spectroscopy. Rotational transitions of v(s) = 0, 1, and 2 were able to be observed for normal CS, together with those of C(34)S in v(s) = 0, where vs stands for the quantum number of the CS stretching vibration. The observed transition frequencies were analyzed by a free rotor model Hamiltonian, where rovibrational energies were calculated as dynamical motions of the three nuclei on a three-dimensional potential energy surface, expressed by analytical functions with 57 parameters. Initial values for the potential parameters were obtained by high-level ab initio calculations. Fifteen parameters were adjusted among the 57 parameters to reproduce all the observed transition frequencies with the standard deviation of the fit to be 0.028 MHz. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.4867972 |