NDLI: Collision induced rotational excitation of AlF (X 1Σ+) by para-H2 (j=0)

Content Provider	Springer Nature Link
Author	Gotoum, Nadjinangar Hammami, Kamel Owo Owo, L. C. Jaidane, Nejm Eddine
Copyright Year	2011
Abstract	Rotational excitation cross sections and rate coefficients of AlF collisions with para-H2 are computed at low temperature, i.e., for T≤70 K. Prior to collisional calculations, a four-dimensional (4D) potential energy surface (PES) for the AlF-H2 system is calculated at the ab initio Coupled-Cluster level of the theory with an aug-cc-pVQZ Gaussian basis set. This 4D-PES is further reduced to a two-dimensional (2D) PES based on the considerations related to collisional studies with para-H2. The [Al-F] and [H-H] bond lengths are frozen at their experimental equilibrium value r e =1.654369 bohr and r e =1.4011 bohr respectively. The interaction energy presents a global minimum located ∼63 cm−1 below the AlF-H2 dissociation limit. With this PES, cross sections are determined in the Close-Coupling (CC) approach and rate coefficients are inferred by averaging the cross sections over a Maxwell-Boltzman distribution of kinetic energies. These quantities are significantly magnified in comparison with their AlF-He counterparts. The already observed propensity towards ΔJ=1 transitions for AlF-He remains.
Starting Page	553
Ending Page	561
Page Count	9
File Format	PDF
ISSN	0004640X
Journal	Astrophysics and Space Science
Volume Number	337
Issue Number	2
e-ISSN	1572946X
Language	English
Publisher	Springer Netherlands
Publisher Date	2011-10-07
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	PES CC Collision Para-H2 Cross sections Rate coefficients Astronomy, Observations and Techniques
Content Type	Text
Resource Type	Article
Subject	Astronomy and Astrophysics Space and Planetary Science

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