Publication result detail
Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation
AL MAHMOUD ALSHEIKH, A.; ŽÍDEK, J.; KRČMA, F.
Original Title
Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation
English Title
Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation
Type
Peer-reviewed article not indexed in WoS or Scopus
Original Abstract
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.
English abstract
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.
Keywords
Ab initio, propane structure, DFT
Key words in English
Ab initio, propane structure, DFT
Authors
AL MAHMOUD ALSHEIKH, A.; ŽÍDEK, J.; KRČMA, F.
Released
23.11.2012
ISBN
2010-376X
Periodical
World Academy of Science, Engineering and Technology
Volume
6
Number
11
State
Republic of Indonesia
Pages from
63
Pages to
67
Pages count
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"
}