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.

DUAL-LEVEL DIRECT DYNAMICS STUDIES ON THE HYDROGEN ABSTRACTION REACTION OF CF3CHFCF3 (HFC-227ea) WITH Cl ATOM

2013 ◽  
Vol 12 (02) ◽  
pp. 1250119
Author(s):  
MASOUD ARABIEH ◽  
MANSOUR ZAHEDI
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Rate Coefficients ◽  
Temperature Range ◽  
Direct Dynamics ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction ◽  
Cl Atom

The hydrogen abstraction reaction of CF3CHFCF3 (HFC-227ea) by Cl atom is studied theoretically over a temperature range of 50–2000 K. The reaction path information such as geometries, gradients, etc. are initially obtained at the BB1K/6-31+G (d,p) level. In order to improve the energies, high level single point energy (SPE) calculations are carried out at BB1K/MG3S on BB1K/6-31+G(d,p) geometries. The rate coefficients are obtained by dual-level direct dynamics approach with the interpolated SPE method at BB1K/MG3S//BB1K/6-31+G(d,p) level. Aforementioned rate coefficients are calculated based on canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) correction. The results show that for the title reaction, variational effect is small while the tunneling effects are significant at low temperature. In order to investigate the reliability of improved BB1K potential energy surface in predicting barrier height of the reaction, different quantum models built such as QCISD(T)/6-311++G(d,p)//MP2/6-31G(d,p) , QCISD(T)/aug-cc-pv-DZ//MP2/6-31G(d,p) , and MP4SDQ/aug-cc-pv-DZ//MP2/6-31G(d,p) are applied to calculate the rate coefficients of the reaction. The results show the rate coefficients calculated based on MP2 potential energy surface are underestimated as compared to the experimental value. Finally three models are applied to fit the calculated rate coefficients over the temperature range of 50–2000 K. It is shown that the new four-parameter model provided a better temperature dependence than the other expressions. It is expected that obtained theoretical results can be useful for modeling the kinetics nature of the reaction of HFC-227ea and Cl atom over temperature range where no experimental data is accessible.

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.

Study of the CN(X2Σ+) + N(4S) Reaction at High Temperatures: Potential Energy Surface and Thermal Rate Coefficients

2021 ◽  
Vol 125 (37) ◽  
pp. 8168-8174
Author(s):  
Rodrigo Urzúa-Leiva ◽  
Otoniel Denis-Alpizar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
High Temperatures ◽  
Energy Surface ◽  
Rate Coefficients

Dissection of the multichannel reaction of acetylene with atomic oxygen: from the global potential energy surface to rate coefficients and branching dynamics

2019 ◽  
Vol 21 (3) ◽  
pp. 1408-1416 ◽  
Author(s):  
Junxiang Zuo ◽  
Qixin Chen ◽  
Xixi Hu ◽  
Hua Guo ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Atomic Oxygen ◽  
Energy Surface ◽  
Rate Coefficient ◽  
Branching Ratio ◽  
Classical Trajectory ◽  
Rate Coefficients ◽  
Product Branching

A global potential energy surface for the O(3P) + C2H2reaction is developed and the quasi-classical trajectory study on the potential energy surface reproduce the rate coefficient and product branching ratio.

An Improved Potential Energy Surface for the H2Cl System and Its Use for Calculations of Rate Coefficients and Kinetic Isotope Effects

1996 ◽  
Vol 100 (32) ◽  
pp. 13575-13587 ◽  
Author(s):  
Thomas C. Allison ◽  
Gillian C. Lynch ◽  
Donald G. Truhlar ◽  
Mark S. Gordon
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Rate Coefficients ◽  
Kinetic Isotope

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

scholarly journals Cold collisions of SH− with He: Potential energy surface and rate coefficients

2017 ◽  
Vol 147 (12) ◽  
pp. 124301 ◽  
Author(s):  
C. T. Bop ◽  
T. Trabelsi ◽  
K. Hammami ◽  
M. Mogren Al Mogren ◽  
F. Lique ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Rate Coefficients ◽  
Cold Collisions
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