scholarly journals An ab initio Quantum Chemical and Kinetic Study of the NNH + O Reaction Potential Energy Surface: How Important Is this Route to NO in Combustion?

ChemInform ◽  
2003 ◽  
Vol 34 (45) ◽  
Author(s):  
Naomi L. Haworth ◽  
John C. Mackie ◽  
George B. Bacskay
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Kinetic Study ◽  
Quantum Chemical ◽  
Energy Surface ◽  
Reaction Potential

Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface

2011 ◽  
Vol 134 (2) ◽  
pp. 024315 ◽  
Author(s):  
Jianwei Cao ◽  
Zhijun Zhang ◽  
Chunfang Zhang ◽  
Wensheng Bian ◽  
Yin Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Kinetic Study ◽  
Energy Surface ◽  
Abstraction Reaction

PARTIAL POTENTIAL ENERGY SURFACE AND ITS APPLICATIONS IN REACTIVE RESONANCES

2004 ◽  
Vol 03 (04) ◽  
pp. 543-553 ◽  
Author(s):  
XIAOMIN SUN ◽  
HUAYANG WANG ◽  
ZHENGTING CAI ◽  
DACHENG FENG ◽  
WENSHENG BIAN
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Chemical Method ◽  
Energy Surface ◽  
Quantum Chemical Method ◽  
Resonance States

The conception of partial potential energy surface (PPES) is presented in this paper. PPES can be abstracted from complete potential energy surface (CPES), therefore, it can be constructed with ab initio quantum chemical method. For the systems of H + H 2→ H 2+ H , I + HI → IH + I and I -+ HI → IH + I -, the construction and applications of PPES are proposed as typical examples. It can be seen that the applications of PPES demonstrate remarkable virtues in the analysis of reaction mechanism and the formation of scattering resonance states.

Kinetic study for the unimolecular dissociation of CF3H: RRKM and PST calculations on an ab initio potential energy surface

1996 ◽  
Vol 258 (5-6) ◽  
pp. 613-619 ◽  
Author(s):  
Dong Nam Shin ◽  
Yong Sim Yoo ◽  
Chul Woong Park ◽  
Jae Won Hahn ◽  
Kihyung Song
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Kinetic Study ◽  
Energy Surface ◽  
Unimolecular Dissociation

Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces

2020 ◽  
Author(s):  
Shi Jun Ang ◽  
Wujie Wang ◽  
Daniel Schwalbe-Koda ◽  
Simon Axelrod ◽  
Rafael Gomez-Bombarelli
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Transition State ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Computational Cost ◽  
Reactive Trajectories ◽  
Dynamics Simulations ◽  
Energy Surfaces

<div>Modeling dynamical effects in chemical reactions, such as post-transition state bifurcation, requires <i>ab initio</i> molecular dynamics simulations due to the breakdown of simpler static models like transition state theory. However, these simulations tend to be restricted to lower-accuracy electronic structure methods and scarce sampling because of their high computational cost. Here, we report the use of statistical learning to accelerate reactive molecular dynamics simulations by combining high-throughput ab initio calculations, graph-convolution interatomic potentials and active learning. This pipeline was demonstrated on an ambimodal trispericyclic reaction involving 8,8-dicyanoheptafulvene and 6,6-dimethylfulvene. With a dataset size of approximately</div><div>31,000 M062X/def2-SVP quantum mechanical calculations, the computational cost of exploring the reactive potential energy surface was reduced by an order of magnitude. Thousands of virtually costless picosecond-long reactive trajectories suggest that post-transition state bifurcation plays a minor role for the reaction in vacuum. Furthermore, a transfer-learning strategy effectively upgraded the potential energy surface to higher</div><div>levels of theory ((SMD-)M06-2X/def2-TZVPD in vacuum and three other solvents, as well as the more accurate DLPNO-DSD-PBEP86 D3BJ/def2-TZVPD) using about 10% additional calculations for each surface. Since the larger basis set and the dynamic correlation capture intramolecular non-covalent interactions more accurately, they uncover longer lifetimes for the charge-separated intermediate on the more accurate potential energy surfaces. The character of the intermediate switches from entropic to thermodynamic upon including implicit solvation effects, with lifetimes increasing with solvent polarity. Analysis of 2,000 reactive trajectories on the chloroform PES shows a qualitative agreement with the experimentally-reported periselectivity for this reaction. This overall approach is broadly applicable and opens a door to the study of dynamical effects in larger, previously-intractable reactive systems.</div>

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.

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