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  • (collision induced rotational excitation of alf (x1ʃ+) by para-h2 (j=0

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    • تاریخ ارائه: 1392/07/24
    • تاریخ انتشار در تی پی بین: 1392/07/24
    • تعداد بازدید: 888
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      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 twodimensional (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 re = 1.654369 bohr and re = 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 j = 1 transitions for alf-he remains.

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