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Fourier-transform microwave spectroscopy and determination of the three dimensional potential energy surface for Ar-CS.
- Source :
-
The Journal of chemical physics [J Chem Phys] 2014 Mar 14; Vol. 140 (10), pp. 104310. - Publication Year :
- 2014
-
Abstract
- 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.
Details
- Language :
- English
- ISSN :
- 1089-7690
- Volume :
- 140
- Issue :
- 10
- Database :
- MEDLINE
- Journal :
- The Journal of chemical physics
- Publication Type :
- Academic Journal
- Accession number :
- 24628172
- Full Text :
- https://doi.org/10.1063/1.4867972