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Titolo:
THEORETICAL-ANALYSIS OF REACTIONS RELATED TO THE HNO2 ENERGY SURFACE - OH+NO AND H+NO2
Autore:
NGUYEN MT; SUMATHI R; SENGUPTA D; PEETERS J;
Indirizzi:
UNIV LOUVAIN,DEPT CHEM,CELESTIJNENLAAN 200F B-3001 HEVERLEE BELGIUM
Titolo Testata:
Chemical physics
fascicolo: 1, volume: 230, anno: 1998,
pagine: 1 - 11
SICI:
0301-0104(1998)230:1<1:TORRTT>2.0.ZU;2-X
Fonte:
ISI
Lingua:
ENG
Soggetto:
TRANSITION-STATE THEORY; HIGH-PRESSURE RANGE; UNIMOLECULAR REACTIONS; ELECTRONIC-STRUCTURE; AMMONIA FLAMES; AB-INITIO; FLUORESCENCE; HYDROGEN; HO; TEMPERATURE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
44
Recensione:
Indirizzi per estratti:
Citazione:
M.T. Nguyen et al., "THEORETICAL-ANALYSIS OF REACTIONS RELATED TO THE HNO2 ENERGY SURFACE - OH+NO AND H+NO2", Chemical physics, 230(1), 1998, pp. 1-11

Abstract

The reactions occurring on the lowest singlet potential energy surface (PES) of the HNO2 system, including the H + NO2 and OH + NO entry channels, have been studied usings ab initio molecular orbital (MO) and density functional (DFT) theories. The energetic and molecular parameters derived from coupled cluster singles and doubles with triples correction (CCSD(T)) and the B3LYP-DFT calculations using the 6-311 + + G(3df,2p) basis set, based on their respective optimised geometries obtained respectively, with a 6-31G(d,p) and 6-311 + + G(d,p) basis sets, have then been utilized to compute the rate constants of the differentcompetitive channels in the HNO, system within the framework of a quantum version of Rice-Ramsperger-Kassel theory (QRRK) and a canonical variational transition state theory (CVTST). Various thermochemical parameters of the [HNO2] species have also been computed. (C) 1998 Elsevier Science B.V.

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Documento generato il 21/09/20 alle ore 12:28:08