ISSN:
1434-6079
Keywords:
PACS. 33.20.-t Molecular spectra - 33.20.Ea Infrared spectra
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract: Semi-empirical atom-atom potential energy calculations based on pairwise additive interactions are performed and, after applying the Born-Oppenheimer approximation to separate high frequency vibrational modes from low frequency orientational and translational modes, the infrared vibrational spectra of CO2 and N2O monomers trapped in an argon matrix at a temperature of 5 K are determined. It is shown that only a double substitutional site in argon can accommodate N2O, whereas CO2 is trapped in two distinct sites, of single and double substitutional types. The model shows that splitting of the degenerate mode occurs for both molecules in the double site. In the ground electronic state, the vibrational frequency shifts due to the matrix and the vibrational transition moments for low-lying levels are determined using the contact transformation method, as used for gas phase calculations. Calculated energy levels compare well with observed ones and the theory also predicts some unobserved levels. Moreover, calculations show no significant changes in the dipole moments of both CO2 and N2O trapped molecules.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s100530070005
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