Comparison of close coupling and quasiclassical trajectory calculations for rotational energy transfer in the collision of two HF molecules on a realistic potential energy surface

1987 ◽  
Vol 87 (2) ◽  
pp. 983-992 ◽  
Author(s):  
David W. Schwenke ◽  
Donald G. Truhlar ◽  
Michael E. Coltrin
Keyword(s):  
Energy Transfer ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Rotational Energy ◽  
Close Coupling ◽  
Realistic Potential ◽  
Trajectory Calculations ◽  
Rotational Energy Transfer

Rotational de-excitations of C3H+ (1Σ+) by collision with He: new ab initio potential energy surface and scattering calculations

2020 ◽  
Vol 494 (4) ◽  
pp. 5675-5681 ◽  
Author(s):  
Sanchit Chhabra ◽  
T J Dhilip Kumar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Cross Sections ◽  
Energy Surface ◽  
Molecular Ions ◽  
Basis Set ◽  
Rate Coefficients ◽  
Close Coupling ◽  
Collisional Rate Coefficients

ABSTRACT Molecular ions play an important role in the astrochemistry of interstellar and circumstellar media. C3H+ has been identified in the interstellar medium recently. A new potential energy surface of the C3H+–He van der Waals complex is computed using the ab initio explicitly correlated coupled cluster with the single, double and perturbative triple excitation [CCSD(T)-F12] method and the augmented correlation consistent polarized valence triple zeta (aug-cc-pVTZ) basis set. The potential presents a well of 174.6 cm−1 in linear geometry towards the H end. Calculations of pure rotational excitation cross-sections of C3H+ by He are carried out using the exact quantum mechanical close-coupling approach. Cross-sections for transitions among the rotational levels of C3H+ are computed for energies up to 600 cm−1. The cross-sections are used to obtain the collisional rate coefficients for temperatures T ≤ 100 K. Along with laboratory experiments, the results obtained in this work may be very useful for astrophysical applications to understand hydrocarbon chemistry.

Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface

2018 ◽  
Vol 20 (45) ◽  
pp. 28425-28434 ◽  
Author(s):  
Benhui Yang ◽  
P. Zhang ◽  
C. Qu ◽  
P. C. Stancil ◽  
J. M. Bowman ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Polynomial Method ◽  
Vibrational Dynamics ◽  
Close Coupling ◽  
High Level

A six-dimensional potential energy surface for the CS–H2 system was computed using high-level ab initio theory and fitted using a hybrid invariant polynomial method. Quantum close-coupling scattering calculations have been carried out for rovibrational quenching transitions of CS induced by H2.

Rovibrational energy transfer in the He-C3 collision: Potential energy surface and bound states

2014 ◽  
Vol 140 (8) ◽  
pp. 084316 ◽  
Author(s):  
Otoniel Denis-Alpizar ◽  
Thierry Stoecklin ◽  
Philippe Halvick
Keyword(s):  
Energy Transfer ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Bound States ◽  
Energy Surface
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