Quantum-chemical investigation of the potential-energy surface of the T+CH3NH2 reaction

1982 ◽  
Vol 31 (9) ◽  
pp. 1730-1733
Author(s):  
R. S. Asatryan ◽  
I. A. Abronin ◽  
A. N. Nesmeyanov
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Chemical ◽  
Energy Surface ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation

Quantum Chemical Calculations of the Cl−+ CH3I → CH3Cl + I−Potential Energy Surface†

2009 ◽  
Vol 113 (10) ◽  
pp. 1976-1984 ◽  
Author(s):  
Jiaxu Zhang ◽  
Upakarasamy Lourderaj ◽  
Srirangam V. Addepalli ◽  
Wibe A. de Jong ◽  
William L. Hase
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Energy Surface

A COMPUTATIONAL GRID SYSTEM FOR QUANTUM CHEMICAL CALCULATIONS TESTED IN A MODELING OF THE GE(001) SURFACE

2005 ◽  
Vol 04 (01) ◽  
pp. 289-303 ◽  
Author(s):  
JAESIK KWAK ◽  
YOON SUP LEE
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Chemical ◽  
Web Application ◽  
Energy Surface ◽  
Molecular Orbital Calculation ◽  
Computational Grid ◽  
Chemical Calculation ◽  
Grid System ◽  
Acetylene Molecule

A computational Grid system with the simple architecture was constructed based on Globus and the concept of web application for the quantum chemical calculation. The computational Grid provides interfaces to a web-based input module and several molecular orbital calculation packages. Some aspects of the cluster modeling of the Ge (001) surface were tested on the constructed Grid. A number of conditions and parameters of the cluster model can be easily varied on the Grid, enabling concurrent testing of multiple choices of the model possible. These models were benchmarked on the Grid system. After that, the potential energy surface of the acetylene molecule moving over the model Ge (001) surface was scanned, in an effort to understand the adsorption reaction. Each point of the potential energy surface was calculated on the distributed node of the Grid system. These results demonstrate that the concept of high throughput computing can be successfully adapted to computational chemistry with a computational Grid. The result of modeling for the Ge surface itself is also described and could be of some interest.

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.

scholarly journals HEAT OF HYDRATION OF DIETHYLSULFONE BY QUANTUM CHEMICAL CALCULATION

2018 ◽  
Vol 61 (8) ◽  
pp. 17
Author(s):  
Ashot S. Mkhitaryan ◽  
Zakar K. Papanyan ◽  
Liana S. Gabrielyan ◽  
Shiraz A. Markarian
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Density Functional ◽  
Energy Surface ◽  
Average Energy ◽  
Functional Theory ◽  
The Density Functional Theory

The quantum chemical study of the hydration of diethyl sulfone was performed by using Gaussian 09 software package. The conformational analysis of the isolated molecule of diethyl sulfone is performed by the restricted Hartree-Fock (RHF) and the density functional theory (DFT/B3PW91) methods with 6-311++G(d,p) extended basis set. The analysis of the potential energy surface revealed the existence of four stable conformers of diethyl sulfone with different degrees of degeneracy. The nature of stationary points on the potential energy surface is verified by the complete gas phase optimization and the vibrational analysis. The global minimum is the conformer with two (CCSC) dihedral angles equal 180°. The fractional population distribution of different conformers is determined by Boltzmann distribution. The average energy of the diethyl sulfone molecule in vacuum is calculated. To account the effect of solvent the self-consistent reaction field (SCRF) method, particularly, solvent model based on electron density (SMD), was employed. It is shown, that solvent affects on the relative population of conformers. The thermodynamic parameters, in particular enthalpy, for the conformers of diethyl sulfone are determined both in the gas phase and in the aqueous solution. The average energy of diethyl sulfone in water is calculated. It is shown, that although the dissolution of crystalline diethyl sulfone in water is an endothermic process, the hydration of diethyl sulfone molecules occurs with the release of heat. The heat of dissolution of diethyl sulfone calculated by the density functional theory is consistent with the experimental data.

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