Full-Dimensional Quantum Dynamics of SO(X3) in Collision With H2
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A six-dimensional (6D) potential energy surface (PES) for the SO(X3-HSO(X3(epsilon)-)-H2 system is computed using high-level electronic structure theory and fit using a hybrid invariant polynomial method. Full-dimensional quantum close-coupling scattering calculations have been carried out using this potential for rotational and, for the first time, vibrational quenching transitions of SO induced by H2. State-to-state cross sections and rate coefficients of SO are reported for rotational transitions from rotational levels j1=0–10 in the ground vibrational state neglecting fine-structure. Some selected state-to-state rotational rate coefficients are compared with previous theoretical results obtained using a rigid-rotor approximation. For vibrational quenching, state-to-state and total cross sections and rate coefficients were calculated for the transitions in SO(v1=1, j1) + H2(v2=0, j2) ->SO(v'1=0, j'1) + H2(v'2=0, j'2) collisions with j1=0–5. Cross sections for collision energies in the range 1 to 3000 cm−1 and rate coefficients in the temperature range of 5–600 K are obtained for both para-H2 (j2=0) and ortho-H2 (j2=1) collision partners. The application of the results to astrophysics is discussed.
SOH2; Six-dimensional potential surface; Rovibrational transition; State-to-state cross section; Rate coefficient
Biological and Chemical Physics | Quantum Physics
Stancil, P. C.,
Bowman, J. M.,
Forrey, R. C.
Full-Dimensional Quantum Dynamics of SO(X3) in Collision With H2.
Chemical Physics, 532