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Nadjinangar Gotoum Christophe Nkem Kamel Hammami M. Ahamat?Charfadine L. C. Owono?Owono Nejm-Eddine Jaidane 《Astrophysics and Space Science》2011,332(1):209-217
We report on the calculation of collision induced rotational excitation cross sections and rate coefficients of AlF by He
atom at low temperature. These quantities were obtained by first computing the interaction potential energy surface (PES)
of the AlF(X
1Σ+)-He(1
S) van der Waals complex at the ab initio Coupled Cluster with Single and Double and perturbative Triple excitations [CCSD(T)] level of theory. The aug-cc-pVQZ Gaussian
basis, to which was added a set of bond functions, was used for that purpose. The calculations account for basis set superposition
errors (BSSE). The interaction potential presents a minimum of ∼24 cm−1 below the AlF-He dissociation limit. The PES was fitted on a basis of Legendre polynomial functions to allow for the calculation
of cross sections in the close-coupling (CC) approach. By averaging these cross sections over a Maxwell-Boltzmann velocity
distribution, rate coefficients were inferred at low temperatures (T≤300 K). From our computations, a propensity towards ΔJ=1 transitions is observed. 相似文献
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Theoretical and Applied Climatology - In this study, two statistical approaches were adopted in the analysis of observed maximum temperature data collected from fifteen stations over Saudi Arabia... 相似文献