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

Abstract

We report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H${}_2$. 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 $v_1=0$, $j_1$=1-5 of SiO in collision with H${}_2$ are calculated for collision energies between 1.0 and 5000 cm${}^{-1}$. State-to-state rotational rate coefficients are calculated at temperatures between 5 and 1000 K. The rotational rate coefficients of SiO with para-H${}_2$ 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($v_1=1,j_1$=0 and 1) in collisions with para-H${}_2$($v_2=0,j_2=0$) and ortho-H${}_2$($v_2=0,j_2=1$) were also obtained. The application of the current collisional rate coefficients to astrophysics is briefly discussed.

References in corpus (9)

• ExoMol molecular line lists V: The ro-vibrational spectra of NaCl and KCl
• The millimeter IRAM-30m line survey toward IK Tau
• Quantum dynamics of CO-H${}_2$ in full dimensionality
• Quantum calculations of H2-H2 collisions: from ultracold to thermal energies
• On the Validity of Collider-Mass Scaling for Molecular Rotational Excitation
• The complex dust formation zone of the AGB star IRC+10216 probed with CARMA 0.25 arcsec angular resolution molecular observations
• 28 SiO v=0 J=1-0 emission from evolved stars
• SiO masers from AGB stars in the vibrationally excited v=1,v=2, and v=3 states
• A Phase Dependent Comparison of the Velocity Parameters of SiO v=1, J=1-0 and J=2-1 Maser Emission in Long Period Variables

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