English

Full-dimensional Quantum Dynamics of SiO in Collision with H$_2$

Chemical Physics 2018-07-04 v1 Astrophysics of Galaxies

Abstract

We report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H2_2. The full-dimensional interaction potential surface was computed using the explicitly correlated coupled-cluster (CCSD(T)-F12b) method and fitted using an invariant polynomial approach. Pure rotational quenching cross sections from initial states v1=0v_1=0, j1j_1=1-5 of SiO in collision with H2_2 are calculated for collision energies between 1.0 and 5000 cm1^{-1}. State-to-state rotational rate coefficients are calculated at temperatures between 5 and 1000 K. The rotational rate coefficients of SiO with para-H2_2 are compared with previous approximate results which were obtained using SiO-He PESs or scaled from SiO-He rate coefficients. Rovibrational state-to-state and total quenching cross sections and rate coefficients for initially excited SiO(v1=1,j1v_1=1, j_1=0 and 1) in collisions with para-H2_2(v2=0,j2=0v_2=0,j_2=0) and ortho-H2_2(v2=0,j2=1v_2=0,j_2=1) were also obtained. The application of the current collisional rate coefficients to astrophysics is briefly discussed.

Keywords

Cite

@article{arxiv.1802.04702,
  title  = {Full-dimensional Quantum Dynamics of SiO in Collision with H$_2$},
  author = {Benhui Yang and P. Zhang and Chen Qu and X. H. Wang and P. C. Stancil and J. M. Bowman and N. Balakrishnan and B. M. McLaughlin and R. C. Forrey},
  journal= {arXiv preprint arXiv:1802.04702},
  year   = {2018}
}