Collisional Excitation of CF+ by H2: Potential Energy Surface and Rotational Cross Sections

2019 ◽  
Vol 123 (45) ◽  
pp. 9637-9643 ◽  
Author(s):  
Benjamin Desrousseaux ◽  
Ernesto Quintas-Sánchez ◽  
Richard Dawes ◽  
François Lique
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Collisional Excitation

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.

Collisional excitation of NH by H2: Potential energy surface and scattering calculations

2021 ◽  
Vol 155 (13) ◽  
pp. 134303
Author(s):  
Paul Pirlot ◽  
Yulia N. Kalugina ◽  
Ragav Ramachandran ◽  
Guillaume Raffy ◽  
Paul J. Dagdigian ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Collisional Excitation

scholarly journals Collisional excitation of NH(3Σ−) by Ar: A new ab initio 3D potential energy surface and scattering calculations

2019 ◽  
Vol 150 (21) ◽  
pp. 214302
Author(s):  
D. Prudenzano ◽  
F. Lique ◽  
R. Ramachandran ◽  
L. Bizzocchi ◽  
P. Caselli
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Collisional Excitation

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

Collisional excitation of CH(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

2015 ◽  
Vol 17 (33) ◽  
pp. 21583-21593 ◽  
Author(s):  
Sarantos Marinakis ◽  
Indigo Lily Dean ◽  
Jacek Kłos ◽  
François Lique
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Experimental Results ◽  
Collisional Excitation ◽  
Energy Surfaces

We present a new CH(X)–He potential energy surface which is able to reproduce all the available experimental results.

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

A QUASICLASSICAL TRAJECTORY STUDY OF REACTIVE SCATTERING ON AN ANALYTICAL POTENTIAL ENERGY SURFACE FOR GeH2 SYSTEM

2011 ◽  
Vol 10 (02) ◽  
pp. 147-163
Author(s):  
LI ZHANG ◽  
CHAO-YONG ZHU ◽  
GANG JIANG ◽  
CHAOYUAN ZHU ◽  
Z. H. ZHU
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Section ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Life Time ◽  
Expansion Method ◽  
Reverse Reaction ◽  
Analytical Potential

A quasiclassical trajectory method was employed to study reaction Ge+H 2 (v=0, j=0) and reverse reaction H+GeH (v=0, j=0) on an analytical potential energy surface obtained from simplified many-body expansion method with fitting to B3P86/CC-pVTZ calculations around a global minimum and a long-range van de Waals well plus spectroscopy data for diatomic molecules GeH and H2 . Reaction probabilities from both reaction and reverse reaction were calculated. Dominant reaction is complex-forming reaction Ge+H2 (v=0, j=0) → GeH2 , and its cross section is 10 times bigger than that of complex-forming reaction from the reverse reaction. There is no threshold effect for complex-forming reaction and the cross sections for both complex-forming reactions decrease with the increase of collision energy. Life time of complex is shown to be decreasing with increase of collision energy. Dominant reverse reaction is reaction H + GeH (v=0,j=0) → Ge+H2 ; the reaction probability decreases with the increase of collision energy and differential cross section shows that this reverse reaction has almost equal angular distribution at low collision energy and mostly forward scattering at high collision energy.

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