The interaction of He with vibrating HCN: Potential energy surface, bound states, and rotationally inelastic cross sections

2013 ◽  
Vol 139 (3) ◽  
pp. 034304 ◽  
Author(s):  
Otoniel Denis-Alpizar ◽  
Thierry Stoecklin ◽  
Philippe Halvick ◽  
Marie-Lise Dubernet
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Bound States ◽  
Energy Surface

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.

Investigation of rotational state-changing collisions of C2N− ions with helium

2019 ◽  
Vol 15 (S350) ◽  
pp. 443-444
Author(s):  
Jan Franz ◽  
Francesco Antonio Gianturco
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Inelastic Collisions ◽  
Atomic Gases ◽  
Molecular Anion ◽  
Helium Atoms ◽  
Molecular Anions

AbstractThe cross sections for rotational inelastic collisions between atoms and a molecular anion can be very large, if the anion has a dipole moment. This makes molecular anions very efficient in cooling atomic gases. We address rotational inelastic collisions of Helium atoms with the molecular anion C2N–. Here we present preliminary calculations of the potential energy surface.

scholarly journals Ab initio potential-energy surface and rotationally inelastic integral cross sections of the Ar–CH4 complex

1997 ◽  
Vol 107 (3) ◽  
pp. 902-913 ◽  
Author(s):  
Tino G. A. Heijmen ◽  
Tatiana Korona ◽  
Robert Moszynski ◽  
Paul E. S. Wormer ◽  
Ad van der Avoird
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Cross Sections ◽  
Energy Surface

Theoretical Studies of Potential Energy Surface and Bound States of the Strongly Bound He(1S)–BeO (1Σ+) Complex

2013 ◽  
Vol 117 (30) ◽  
pp. 6657-6663 ◽  
Author(s):  
Michał Hapka ◽  
Jacek Kłos ◽  
Tatiana Korona ◽  
Grzegorz Chałasiński
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Bound States ◽  
Energy Surface ◽  
Theoretical Studies

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

Potential energy surface and rotational cross sections for methyl formate colliding with helium

2011 ◽  
Vol 135 (2) ◽  
pp. 024301 ◽  
Author(s):  
Alexandre Faure ◽  
Krzysztof Szalewicz ◽  
Laurent Wiesenfeld
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Methyl Formate
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