Ab initiodynamics of the He + H+2→ HeH++H reaction: a new potential energy surface and quantum mechanical cross-sections

2000 ◽  
Vol 98 (21) ◽  
pp. 1835-1849 ◽  
Author(s):  
P. PALMIERI ◽  
C. PUZZARINI ◽  
V. AQUILANTI ◽  
G. CAPECCHI ◽  
S. CAVALLI ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Quantum Mechanical

scholarly journals Rotational quenching of HD induced by collisions with H2 molecules

2019 ◽  
Vol 488 (1) ◽  
pp. 381-386
Author(s):  
Yier Wan ◽  
N Balakrishnan ◽  
B H Yang ◽  
R C Forrey ◽  
P C Stancil
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Rate Coefficients ◽  
Quantum Mechanical ◽  
Cooling Efficiency ◽  
Close Coupling ◽  
Rotational Transitions ◽  
Good Agreement

ABSTRACT Rate coefficients for rotational transitions in HD induced by H2 impact for rotational levels of HD j ≤ 8 and temperatures 10 K ≤ T ≤ 5000 K are reported. The quantum mechanical close-coupling (CC) method and the coupled-states (CS) decoupling approximation are used to obtain the cross-sections employing the most recent highly accurate H2–H2 potential energy surface (PES). Our results are in good agreement with previous calculations for low-lying rotational transitions The cooling efficiency of HD compared with H2 and astrophysical applications are briefly discussed.

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.

The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface

2002 ◽  
Vol 107 (3) ◽  
pp. 147-153 ◽  
Author(s):  
Xavier Prat-Resina ◽  
Mireia Garcia-Viloca ◽  
Gerald Monard ◽  
Angels González-Lafont ◽  
José M. Lluch ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Stationary Points ◽  
Quantum Mechanical

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

Quantum-Mechanical Study of the Collision Dynamics of O2(3Σg−) + O2(3Σg−) on a New ab Initio Potential Energy Surface†

2009 ◽  
Vol 113 (52) ◽  
pp. 14952-14960 ◽  
Author(s):  
Jesús Pérez-Ríos ◽  
Massimiliano Bartolomei ◽  
José Campos-Martínez ◽  
Marta I. Hernández ◽  
Ramón Hernández-Lamoneda
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Quantum Mechanical ◽  
Collision Dynamics ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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