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| Titel: |
The anharmonic force field of cis-1-chloro-2-fluoroethylene |
| Auteur: |
GAMBI, ALBERTO PUZZARINI, CRISTINA CAZZOLI, GABRIELE DORE, LUCA PALMIERI, PAOLO |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 100 (2002) nr. 22 pagina's 3535-3543 |
| Jaar: |
2002-11-20 |
| Inhoud: |
A comprehensive anharmonic vibrational analysis of cis-1-chloro-2-fluoroethylene and its isotopomers has been performed on the basis of a complete ab initio quartic force field constructed by means of second-order Møller-Plesset perturbation theory (MP2) and the coupled-cluster singles and doubles approach, augmented for structural optimization and harmonic force field by a contribution of connected triple excitations (CCSD(T)). The theoretical force field was scaled by global least-squares fitting to all spectroscopic data and parameters experimentally determined for this molecule. This final force field, employing standard perturbation theory, yields a complete set of spectroscopic molecular constants providing a critical assessment of experimental rotational and centrifugal distortion constants, fundamentals, overtones, and combination bands determined over many years. Effects of Fermi and Darling-Dennison resonances were included by matrix diagonalization. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 35 van 43 gevonden artikelen
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