Mutual vibrational quenching in CO + H2 collisions

Forrey, Robert C.; Yang, Benhui; Stancil, P. C.; Balakrishnan, N.

doi:10.1016/j.chemphys.2015.07.001

Cited by 13 publications

(15 citation statements)

References 36 publications

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“…11,12 The CS approximation has been successfully implemented in H 2 +H 2 and CO+H 2 rovibrational scattering calculations and achieved reasonable agreement with CC results. 11,12 However, in this work we adopt the CC method.…”

Section: Introductionmentioning

confidence: 82%

Full-Dimensional Quantum Dynamics of SiO in Collision with H₂

Yang

Zhang

et al. 2018

J. Phys. Chem. A

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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 fulldimensional 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 1 arXiv:1802.04702v1 [physics.chem-ph] 25 Jan 2018 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.

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Section: Introductionmentioning

confidence: 82%

Full-Dimensional Quantum Dynamics of SiO in Collision with H₂

Yang

Zhang

et al. 2018

J. Phys. Chem. A

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“…Previous work 16 showed that 5D-CS and 6D-CS results for CO+H 2 were virtually identical for collision energies above 10 cm −1 . The agreement with 6D-CC calculations was also found to be good at these energies for the limited amount of data that was available for comparison.…”

Section: Resultsmentioning

confidence: 88%

Inelastic cross sections and rate coefficients for collisions between CO and H2

Castro

Doan

Klemka

et al. 2017

Molecular Astrophysics

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A five-dimensional coupled states (5D-CS) approximation is used to compute cross sections and rate coefficients for CO+H 2 collisions. The 5D-CS calculations are benchmarked against accurate six-dimensional close-coupling (6D-CC) calculations for transitions between low-lying rovibrational states. Good agreement between the two formulations is found for collision energies greater than 10 cm −1 . The 5D-CS approximation is then used to compute two separate databases which include highly excited states of CO that are beyond the practical limitations of the 6D-CC method.The first database assumes an internally frozen H 2 molecule and allows rovibrational transitions for v ≤ 5 and j ≤ 30, where v and j are the vibrational and rotational quantum numbers of the initial state of the CO molecule. The second database allows H 2 rotational transitions for initial CO states with v ≤ 5 and j ≤ 10. The two databases are in good agreement with each other for transitions that are common to both basis sets. Together they provide data for astrophysical models which were previously unavailable.

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“…Collisions of molecular hydrogen with CO are important processes in astrophysical environments and has attracted considerable experimental and theoretical attention in recent years [41][42][43][44][45][46][47][48][49][50][51]. Its importance stems from the fact that CO is the second most abundant molecule in the interstellar medium after H 2 and is often used as a tracer of H 2 in dense interstellar clouds due to its dipole moment.…”

Section: Introductionmentioning

confidence: 99%

“…Its importance stems from the fact that CO is the second most abundant molecule in the interstellar medium after H 2 and is often used as a tracer of H 2 in dense interstellar clouds due to its dipole moment. Several theoretical studies have reported temperature dependent rate coefficients for rotational and rovibrational transitions in CO due to H 2 collisions of interest in astrophysical media [43,[46][47][48][49][50][51]. Highly accurate measurements of CO rotational excitation cross sections by H 2 have also been reported allowing direct comparisons with theoretical predictions [46-48, 50, 51].…”

Section: Introductionmentioning

confidence: 99%

Stereodynamic control of cold rotationally inelastic CO + HD collisions

Jambrina,

Croft,

Balakrishnan

et al. 2021

Preprint

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Quantum control of molecular collision dynamics is an exciting emerging area of cold collisions. Co-expansion of collision partners in a supersonic molecular beam combined with precise control of their quantum states and alignment/orientation using Stark-induced Adiabatic Raman Passage allows exquisite stereodynamic control of the collision outcome. This approach has recently been demonstrated for rotational quenching of HD in collisions with H2, D2, and He and D2 by He. Here we illustrate this approach for HD(v = 0, j = 2)+CO(v = 0, j = 0)→HD(v = 0, j )+CO(v = 0, j ) collisions through full-dimensional quantum scattering calculations at collision energies near 1 K. It is shown that the collision dynamics at energies between 0.01-1 K are controlled by an interplay of L = 1 and L = 2 partial wave resonances depending on the final rotational levels of the two molecules. Polarized cross sections resolved into magnetic sub-levels of the initial and final rotational quantum numbers of the two molecules also reveal significant stereodynamic effect in the cold energy regime. Overall, the stereodynamic effect is controlled by both geometric and dynamical factors, with parity conservation playing an important role in modulating these contributions depending on the particular final state.

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Mutual vibrational quenching in CO + H2 collisions

Cited by 13 publications

References 36 publications

Full-Dimensional Quantum Dynamics of SiO in Collision with H₂

Full-Dimensional Quantum Dynamics of SiO in Collision with H₂

Inelastic cross sections and rate coefficients for collisions between CO and H2

Stereodynamic control of cold rotationally inelastic CO + HD collisions

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Mutual vibrational quenching in CO + H2 collisions

Cited by 13 publications

References 36 publications

Full-Dimensional Quantum Dynamics of SiO in Collision with H2

Full-Dimensional Quantum Dynamics of SiO in Collision with H2

Inelastic cross sections and rate coefficients for collisions between CO and H2

Stereodynamic control of cold rotationally inelastic CO + HD collisions

Contact Info

Product

Resources

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Full-Dimensional Quantum Dynamics of SiO in Collision with H₂

Full-Dimensional Quantum Dynamics of SiO in Collision with H₂