Pooja Chahal
@iitrpr.ac.in
PHD Scholar and Chemistry
RESEARCH, TEACHING, or OTHER INTERESTS
Astronomy and Astrophysics, Physical and Theoretical Chemistry, Physics and Astronomy
Scopus Publications
Scopus Publications
Pooja Chahal, Apoorv Kushwaha, and T. J. Dhilip Kumar
Royal Society of Chemistry (RSC)
Rotational transitions due to collision of linear carbon cluster with hydrogen: PES aided with neural networks.
Pooja Chahal and T J Dhilip Kumar
Oxford University Press (OUP)
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 $\\theta =110{}^{\\circ }$ 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.
Pooja Chahal and T.J. Dhilip Kumar
Elsevier BV
Apoorv Kushwaha, Ritika, Pooja Chahal, and Thogluva Janardhanan Dhilip Kumar
American Chemical Society (ACS)