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DC Field | Value | Language |
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dc.contributor.author | Chahal, P | - |
dc.contributor.author | Kumar, T J D | - |
dc.date.accessioned | 2024-07-02T16:08:41Z | - |
dc.date.available | 2024-07-02T16:08:41Z | - |
dc.date.issued | 2024-07-02 | - |
dc.identifier.uri | http://dspace.iitrpr.ac.in:8080/xmlui/handle/123456789/4644 | - |
dc.description.abstract | ABSTRACT Computations involving quantum dynamics are performed to attain cross-sections corresponding to rotational de-excitation and excitation rates of the PO+ species including four rotational lines recently detected in the interstellar molecular clouds. New ab initio potential energy surface (PES) for PO+−He collision is constructed by using CCSD(T) method and basis set extrapolated to complete basis set limit (CBS) considering a rigid rotor approximation. The PES is then trained to create neural network (NN) model to construct an augmented surface with angular coordinates at 1° intervals. The PES has a global minimum located at and R = 3.1 Å. An analytical fitting is performed on the NN surface to obtain the first 41 radial coefficients needed to solve the equations of the coupled-channel method. The essentially precise close coupling approach is used to compute the rotational (de-)excitation cross-sections till 1400 cm−1 with rotational states converged up to 26. Further, these cross-sections are thermally averaged to get the rate coefficients for various rotational transitions till 200 K. The propensity rule favours the odd transitions (Δj = 1) for the current study. The rate for the transition 5 → 4 is found to be higher than transition 1→ 0 by a factor of 3.1 at T = 20 K that decreases to 2.1 at T = 100 K. | en_US |
dc.language.iso | en_US | en_US |
dc.subject | ISM: abundances | en_US |
dc.subject | ISM: kinematics and dynamics | en_US |
dc.subject | ISM: molecules | en_US |
dc.subject | ISM: general | en_US |
dc.title | PO+−He collision: ab initio potential energy surface and inelastic rotational rate coefficients | en_US |
dc.type | Article | en_US |
Appears in Collections: | Year-2023 |
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