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Titolo:
Theoretical studies on the reaction path dynamics and variational transition-state theory rate constants of the hydrogen-abstraction reactions of theNH(X-3 Sigma(-)) radical with methane and ethane
Autore:
Xu, ZF; Li, SM; Yu, YX; Li, ZS; Sun, CC;
Indirizzi:
Jilin Univ, Inst Theoret Chem, Natl Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China Jilin Univ Changchun Peoples R China 130023 chun 130023, Peoples R China Beijing Univ Chem Technol, Dept Appl Chem, Beijing 100029, Peoples R ChinaBeijing Univ Chem Technol Beijing Peoples R China 100029 Peoples R China
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 25, volume: 103, anno: 1999,
pagine: 4910 - 4917
SICI:
1089-5639(19990624)103:25<4910:TSOTRP>2.0.ZU;2-M
Fonte:
ISI
Lingua:
ENG
Soggetto:
GAUSSIAN-2 THEORY; ENERGIES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
20
Recensione:
Indirizzi per estratti:
Indirizzo: Xu, ZF Jilin Univ, Inst Theoret Chem, Natl Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China Jilin Univ Changchun Peoples R China 130023 0023, Peoples R China
Citazione:
Z.F. Xu et al., "Theoretical studies on the reaction path dynamics and variational transition-state theory rate constants of the hydrogen-abstraction reactions of theNH(X-3 Sigma(-)) radical with methane and ethane", J PHYS CH A, 103(25), 1999, pp. 4910-4917

Abstract

The hydrogen-abstraction reactions of the radical NH(X(3)Sigma(-)) with methane and ethane have been studied by using ab initio molecular orbital theory and the canonical variational transition-state theory. The geometries of the reactants, transition states, and products were optimized at the UHF,UMP2, UMP4(sdq), and UQCISD levels of theory, and the forward and reverse reaction potential barriers were calculated accurately at the UQCISD(T)/6-311+G(3df,2p) and Gaussian 2 levels. The reaction paths were calculated by the intrinsic reaction coordinate theory at the UMP2/6-311G** level. The changes of the geometries and generalized normal-mode vibrational frequencies along the IRC were discussed. The energy profile along the IRC was further improved by the Gaussian 2 method. The forward and reverse reaction rate constants for the temperature range from 300 to 2000 K were evaluated by the conventional transition-state theory and the canonical variational transition-state theory with a small curvature tunneling correction. The theoretical rate constants of the forward and reverse reactions are all in good agreement with the experimental ones in the measured temperature range.

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Documento generato il 14/07/20 alle ore 12:45:53