Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface

2018 ◽  
Vol 20 (30) ◽  
pp. 19860-19870 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
J. C. Corchado ◽  
M. Garcia-Chamorro ◽  
C. Rangel
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Classical Trajectory ◽  
State Theory ◽  
Kinetics Study ◽  
Title Reaction ◽  
Theoretical Approaches ◽  
Analytical Potential ◽  
High Level

An exhaustive kinetics study was performed for the title reaction using two theoretical approaches: variational transition-state theory and quasi-classical trajectory calculations, based on an original new analytical full-dimensional potential energy surface, named PES-2018, which has been fitted to high-level ab initio calculations.

THE H2NO POTENTIAL ENERGY SURFACE EXPLORED WITH HIGH LEVEL AB INITIO AND DENSITY FUNCTIONAL THEORY METHODS

2007 ◽  
Vol 06 (03) ◽  
pp. 549-562
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Hybrid Methods ◽  
Transition States ◽  
Basis Set ◽  
Functional Theory ◽  
High Level

The transition states for the H 2 NO decomposition and rearrangements mechanisms have been explored by the CBS-Q method or by density functional theory. Six transition states were located on the potential energy surface, which were explored with the Quadratic Complete Basis Set (CBS-Q) and Becke's one-parameter density functional hybrid methods. Interesting deviations between the CBS-Q results and the B1LYP density functional theory lead us to believe that further study into this system is necessary. In the efforts to further assess the stabilities of the transition states, bond order calculations were performed to measure the strength of the bonds in the transition state.

scholarly journals Progress in calculating the potential energy surface of H 3 +

2012 ◽  
Vol 370 (1978) ◽  
pp. 5001-5013 ◽  
Author(s):  
Ludwik Adamowicz ◽  
Michele Pavanello
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Molecular Geometry ◽  
Computational Procedure ◽  
Energy Functional ◽  
Basis Functions ◽  
Vibrational States ◽  
Energy Gradient ◽  
Explicitly Correlated

The most accurate electronic structure calculations are performed using wave function expansions in terms of basis functions explicitly dependent on the inter-electron distances. In our recent work, we use such basis functions to calculate a highly accurate potential energy surface (PES) for the H ion. The functions are explicitly correlated Gaussians, which include inter-electron distances in the exponent. Key to obtaining the high accuracy in the calculations has been the use of the analytical energy gradient determined with respect to the Gaussian exponential parameters in the minimization of the Rayleigh–Ritz variational energy functional. The effective elimination of linear dependences between the basis functions and the automatic adjustment of the positions of the Gaussian centres to the changing molecular geometry of the system are the keys to the success of the computational procedure. After adiabatic and relativistic corrections are added to the PES and with an effective accounting of the non-adiabatic effects in the calculation of the rotational/vibrational states, the experimental H rovibrational spectrum is reproduced at the 0.1 cm −1 accuracy level up to 16 600 cm −1 above the ground state.

Theoretical Study of the CH3NO2Unimolecular Decomposition Potential Energy Surface

2002 ◽  
Vol 106 (32) ◽  
pp. 7294-7303 ◽  
Author(s):  
Wen-Fang Hu ◽  
Tian-Jing He ◽  
Dong-Ming Chen ◽  
Fan-Chen Liu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Decomposition Potential

Theoretical study of the [Si, C, P, O] potential energy surface

2007 ◽  
Vol 105 (17-18) ◽  
pp. 2423-2432 ◽  
Author(s):  
Fei Li ◽  
Zhuo Li ◽  
Guang-Tao Yu ◽  
Xu-Ri Huang ◽  
Chia-Chung Sun
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study

scholarly journals Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method

2016 ◽  
Vol 18 (44) ◽  
pp. 30241-30253 ◽  
Author(s):  
Yuri Alexandre Aoto ◽  
Andreas Köhn
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Excellent Agreement ◽  
Rate Constant ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Title Reaction

A potential energy surface for the title reaction is constructed using a multireference coupled-cluster method, giving rate constant in excellent agreement with experiments.

scholarly journals Theoretical study on the reaction of triallyl isocyanurate in the UV radiation cross-linking of polyethylene

RSC Advances ◽  
2017 ◽  
Vol 7 (59) ◽  
pp. 37095-37104 ◽  
Author(s):  
Hong Zhao ◽  
Junqi Chen ◽  
Hui Zhang ◽  
Yan Shang ◽  
Xuan Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Uv Radiation ◽  
Theoretical Investigation ◽  
High Voltage ◽  
Energy Surface ◽  
Theoretical Study ◽  
Cross Linking ◽  
Surface Information ◽  
Reaction Potential

Herein, a theoretical investigation on the reaction potential energy surface information of triallyl isocyanurate (TAIC) in the UV radiation cross-linking process of polyethylene is conducted at the B3LYP/6-311+G(d,p) level for the production of high voltage cable insulation materials.

Sign in / Sign up

Export Citation Format

Share Document