A new rigid‐rotor H2–CO potential energy surface from accurateabinitiocalculations and rotationally inelastic scattering data

1984 ◽  
Vol 80 (11) ◽  
pp. 5518-5530 ◽  
Author(s):  
R. Schinke ◽  
H. Meyer ◽  
U. Buck ◽  
G. H. F. Diercksen
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Inelastic Scattering ◽  
Energy Surface ◽  
Scattering Data ◽  
Rigid Rotor ◽  
Rotationally Inelastic Scattering

scholarly journals Rotationally inelastic scattering of ND3with H2as a probe of the intermolecular potential energy surface

2015 ◽  
Vol 113 (24) ◽  
pp. 3925-3933 ◽  
Author(s):  
Ondřej Tkáč ◽  
Ashim K. Saha ◽  
Jérôme Loreau ◽  
Qianli Ma ◽  
Paul J. Dagdigian ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Inelastic Scattering ◽  
Energy Surface ◽  
Intermolecular Potential ◽  
Rotationally Inelastic Scattering

Semiclassical study of sudden approximations for rotationally inelastic scattering of Ar + HF

1994 ◽  
Vol 72 (3) ◽  
pp. 985-994 ◽  
Author(s):  
James J. C. Barrett ◽  
Howard R. Mayne ◽  
Mark Keil ◽  
Leslie J. Rawluk
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Inelastic Scattering ◽  
Cross Sections ◽  
Differential Cross ◽  
Infinite Order ◽  
Energy Surface ◽  
Differential Cross Sections ◽  
Sudden Approximation ◽  
Rotationally Inelastic Scattering

"Exact" quantum close coupled (CC) and infinite-order sudden approximation (IOSA) calculations have been carried out for the Ar + HF system on an accurate potential energy surface. The differential cross sections from the IOSA calculations show marked differences from the CC results. We find that the energy sudden component of the IOSA breaks down in a different manner for small and large impact parameters, significantly shifting and distorting the state-to-state differential cross sections. We also find that the centrifugal sudden approximation alone reproduces all features of the full semiclassical calculations quite faithfully. Through the use of several rotational sudden approximations, including a semiclassical version of the IOSA, we identify how the differences between the CC and IOSA results arise.

scholarly journals Inelastic rate coefficients based on an improved potential energy surface for N2 + N2 collisions in a wide temperature range

2020 ◽  
Vol 22 (17) ◽  
pp. 9375-9387
Author(s):  
Qizhen Hong ◽  
Quanhua Sun ◽  
Massimiliano Bartolomei ◽  
Fernando Pirani ◽  
Cecilia Coletti
Keyword(s):  
High Temperature ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Inelastic Scattering ◽  
Wide Temperature Range ◽  
Energy Surface ◽  
Rate Coefficients ◽  
Temperature Range ◽  
Temperature Regimes ◽  
Vibration Rate

Vibration-to-translation and vibration-to-vibration rate coefficients for N2–N2 inelastic scattering are calculated on an improved potential including high temperature regimes.

Globally Accurate Full-Dimensional Potential Energy Surface for H2 + HCl Inelastic Scattering

2019 ◽  
Vol 123 (30) ◽  
pp. 6578-6586 ◽  
Author(s):  
Qian Yao ◽  
Masato Morita ◽  
Changjian Xie ◽  
Naduvalath Balakrishnan ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Inelastic Scattering ◽  
Energy Surface

scholarly journals Potential energy surface and rovibrational bound states of the H2–C3N− van der Waals complex

2019 ◽  
Vol 21 (6) ◽  
pp. 2929-2937
Author(s):  
Miguel Lara-Moreno ◽  
Thierry Stoecklin ◽  
Philippe Halvick
Keyword(s):  
Computer Simulation ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Bound States ◽  
Energy Surface ◽  
Quantum Computer ◽  
Van Der Waals ◽  
Rigid Rotor ◽  
Vibrational Dynamics ◽  
Van Der Waals Complex

We develop a model of the interaction between the anion C3N− considered as a linear rigid rotor and H2 and perform a quantum computer simulation of the intermolecular vibrational dynamics.

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

2018 ◽  
Vol 20 (8) ◽  
pp. 5407-5414 ◽  
Author(s):  
François Lique ◽  
Izaskun Jiménez-Serra ◽  
Serena Viti ◽  
Sarantos Marinakis
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Inelastic Scattering ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Quantum Scattering ◽  
Collisional Excitation ◽  
Energy Surfaces

The inelastic scattering of PO (X, v = 0) has been investigated by quantum scattering calculations using a new potential energy surface.

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