Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26310%2F12%3APU99401" target="_blank" >RIV/00216305:26310/12:PU99401 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation
Original language description
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 visualisethe 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
An international Journal of Science, Engineering and Technology World Academy of Science Engineering and Technology
ISSN
2010-376X
e-ISSN
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Volume of the periodical
6
Issue of the periodical within the volume
11
Country of publishing house
ID - INDONESIA
Number of pages
5
Pages from-to
63-67
UT code for WoS article
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EID of the result in the Scopus database
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