NCCP collisions with para-H2: Accurate potential energy surface and quantum dynamics at interstellar temperatures
Ritika,
T J Dhilip Kumar
Abstract:The effect of para-hydrogen (jp = 0) collisions on the rotational de-excitation transitions of molecule NCCP is investigated in this study. The scattering information is obtained by spherically averaging a four-dimensional potential energy surface (4DPES) over various H2 molecule orientations. The calculations used the CCSD(T)-F12a method and aug-cc-pVTZ basis set to generate a 4DPES for the NCCP–H2 van der Waals system. Within the NCCP–para-H2 4DPES, a minimum energy point of 191.82 cm−1 is attained at a dist… Show more
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