A quasiclassical trajectory study of vibrational predissociation and collisional relaxation in Ar–OCS
| Autor: | Lester L. Gibson, George C. Schatz |
|---|---|
| Rok vydání: | 1985 |
| Předmět: |
Argon
Chemistry Relaxation (NMR) General Physics and Astronomy Semiclassical physics chemistry.chemical_element Dissociation (psychology) Action (physics) Vibration symbols.namesake Ab initio quantum chemistry methods symbols medicine Physical and Theoretical Chemistry van der Waals force Atomic physics medicine.symptom |
| Zdroj: | The Journal of Chemical Physics. 83:3433-3440 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.449148 |
| Popis: | This paper describes the results of two closely related trajectory studies of the ArOCS system simulating (a) deactivation of OCS(0110) in thermal collisions with Ar, and (b) dissociation and energy transfer in the ArOCS van der Waals complex. Both studies used a potential surface which sums together an accurate OCS potential with an empirically determined Ar+OCS interaction potential. Two parametrizations of the surface are studied, and one of them (surface II) is found to match all the known properties of ArOCS complex as well as the results of ab initio calculations quite well. Collisional deactivation of OCS(0110) by Ar is studied using the quasiclassical trajectory method. A recently developed fast Fourier transform (FFT) method for determining the vibration/rotation good action variables in OCS is used to determine the deactivation transition probability in these collisions, and the resulting value on our better surface (0.5×10−4) is quite close to the measured value (0.96±0.3)×10−4. Semiclassical e... |
| Databáze: | OpenAIRE |
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