Browsing Computational Sciences-Research Publications by Subject "Ab initio potential energy surface"
Now showing items 1-3 of 3
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Efficiency of rovibrational cooling of HeH+ by collisions with He: Cross sections and rate coefficients from quantum dynamics
(American Institute of Physics Inc., 2021-10-15)By extending an earlier study [Gianturco et al., J. Chem. Phys. 154, 054311 (2021)] on the purely rotational excitation of HeH+ by He atoms, we report in this paper integral cross sections and rate coefficients for ... -
Energy-transfer quantum dynamics of HeH+with He atoms: Rotationally inelastic cross sections and rate coefficients
(American Institute of Physics Inc., 2021-02-04)Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH+ interacting with He atoms. We further use them to investigate ... -
HeH+Collisions with H2: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures
(American Chemical Society, 2022-04-01)We report for the first time an accurate ab initio potential energy surface for the HeH+-H2system in four dimensions (4D) treating both diatomic species as rigid rotors. The computed ab initio potential energy point values ...