Detail publikačního výsledku
Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation
AL MAHMOUD ALSHEIKH, A.; ŽÍDEK, J.; KRČMA, F.
Originální název
Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation
Anglický název
Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation
Druh
Článek recenzovaný mimo WoS a Scopus
Originální abstrakt
Geometry optimization (MP2/VDZ) and standard Kohn-Sham density functional theory [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ] methods have been carried out to calculate electronic energy and investigate the molecular electronic structure and visualise the electron density and molecular orbitals for propane and its fragments. The system used here is MOLPRO. Electron density and molecular orbitals have been visualized using Visual molecular dynamics (VMD) program. The calculated value of geometry optimization for propane were -3218.0469 eV using second-order (MP2) Moller-Plesset perturbation theory (MP2) as a calculation method and valence double zeta as a basis set. Results of density functional theory calculations for propane were -3209.94, -3209.94, -3239, and -3239.16 eV using methods [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ], respectively.
Anglický abstrakt
Geometry optimization (MP2/VDZ) and standard Kohn-Sham density functional theory [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ] methods have been carried out to calculate electronic energy and investigate the molecular electronic structure and visualise the electron density and molecular orbitals for propane and its fragments. The system used here is MOLPRO. Electron density and molecular orbitals have been visualized using Visual molecular dynamics (VMD) program. The calculated value of geometry optimization for propane were -3218.0469 eV using second-order (MP2) Moller-Plesset perturbation theory (MP2) as a calculation method and valence double zeta as a basis set. Results of density functional theory calculations for propane were -3209.94, -3209.94, -3239, and -3239.16 eV using methods [RKS, UKS, (KS,B,LYP), and (KS,B3LYP)/cc-pVDZ], respectively.
Klíčová slova
Ab initio, propane structure, DFT
Klíčová slova v angličtině
Ab initio, propane structure, DFT
Autoři
AL MAHMOUD ALSHEIKH, A.; ŽÍDEK, J.; KRČMA, F.
Vydáno
23.11.2012
ISSN
2010-376X
Periodikum
World Academy of Science, Engineering and Technology
Svazek
6
Číslo
11
Stát
Indonéská republika
Strany od
63
Strany do
67
Strany počet
5
BibTex
@article{BUT93393,
author="Amer {Al Mahmoud Alsheikh} and Jan {Žídek} and František {Krčma}",
title="Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation",
journal="World Academy of Science, Engineering and Technology",
year="2012",
volume="6",
number="11",
pages="63--67",
issn="2010-376X"
}