Detail publikace

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

Typ

článek v časopise - ostatní, Jost

Jazyk

angličtina

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.

Klíčová slova

Ab initio, propane structure, DFT

Autoři

AL MAHMOUD ALSHEIKH, A.; ŽÍDEK, J.; KRČMA, F.

Rok RIV

2012

Vydáno

23. 11. 2012

ISSN

2010-376X

Periodikum

World Academy of Science, Engineering and Technology

Ročník

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"
}