Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface

2018 ◽  
Vol 20 (45) ◽  
pp. 28425-28434 ◽  
Author(s):  
Benhui Yang ◽  
P. Zhang ◽  
C. Qu ◽  
P. C. Stancil ◽  
J. M. Bowman ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Polynomial Method ◽  
Vibrational Dynamics ◽  
Close Coupling ◽  
High Level

A six-dimensional potential energy surface for the CS–H2 system was computed using high-level ab initio theory and fitted using a hybrid invariant polynomial method. Quantum close-coupling scattering calculations have been carried out for rovibrational quenching transitions of CS induced by H2.

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.

scholarly journals High-level ab initio potential energy surface and dynamics of the F−+ CH3I SN2 and proton-transfer reactions

2017 ◽  
Vol 8 (4) ◽  
pp. 3164-3170 ◽  
Author(s):  
Balázs Olasz ◽  
István Szabó ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Transfer Reactions ◽  
Proton Transfer Reactions ◽  
High Level

The first analyticalab initiopotential energy surface reveals the dynamics and different mechanisms of the F−+ CH3I reaction.

How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface

2020 ◽  
Vol 22 (7) ◽  
pp. 4138-4143 ◽  
Author(s):  
Milan R. Milovanović ◽  
Jelena M. Živković ◽  
Dragan B. Ninković ◽  
Ivana M. Stanković ◽  
Snežana D. Zarić
Keyword(s):  
Water Molecule ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Structure Analysis ◽  
Energy Surface ◽  
Bond Angle ◽  
Low Cost ◽  
Wide Range ◽  
High Level

High level ab initio calculations predicted a possibility for energetically low-cost (±1 kcal mol−1) change of the bond angle and bond lengths in wide range,from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.

Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level ab Initio Calculations

2013 ◽  
Vol 117 (32) ◽  
pp. 7502-7522 ◽  
Author(s):  
Roberto Marquardt ◽  
Kenneth Sagui ◽  
Jingjing Zheng ◽  
Walter Thiel ◽  
David Luckhaus ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
Electronic Ground State ◽  
Analytical Potential ◽  
High Level ◽  
Electronic Ground

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

2014 ◽  
Vol 16 (14) ◽  
pp. 6753-6763 ◽  
Author(s):  
Jun Li ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Kinetics Studies ◽  
High Level

A nine-dimensional global potential energy surface (PES) for the NH4 system is developed from ∼105 high-level ab initio points and the hydrogen abstraction kinetics on the PES agree with experiment.

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