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Titolo:
Ab initio molecular orbital dynamic reaction path simulations of HNC reversible arrow HCN isomerization reaction: election of the reaction mode in a thermally excited system
Autore:
Kumeda, Y; Minami, Y; Takano, K; Taketsugu, T; Hirano, T;
Indirizzi:
Ochanomizu Univ, Fac Sci, Dept Chem, Bunkyo Ku, Tokyo 1128610, Japan Ochanomizu Univ Tokyo Japan 1128610 hem, Bunkyo Ku, Tokyo 1128610, Japan Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Bunkyo Ku, Tokyo 1138656, JapanUniv Tokyo Tokyo Japan 1138656 ppl Chem, Bunkyo Ku, Tokyo 1138656, Japan
Titolo Testata:
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
fascicolo: 3, volume: 458, anno: 1999,
pagine: 285 - 291
SICI:
0166-1280(19990122)458:3<285:AIMODR>2.0.ZU;2-R
Fonte:
ISI
Lingua:
ENG
Soggetto:
INTRINSIC REACTION COORDINATE; 2 REACTION PATHWAYS; VIBRATIONAL ENERGIES; ABINITIO CALCULATION; HNC->HCN; SIH4+H-->SIH5; HCN/HNC;
Keywords:
dynamic reaction path (DRP) simulation; HNC-HCN isomerization reaction; intramolecular vibrational energy redistribution; coherent convergence to the reaction mode; intrinsic dynamic reaction path;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
37
Recensione:
Indirizzi per estratti:
Indirizzo: Hirano, T Ochanomizu,Univ, Fac Sci, Dept Chem, Bunkyo Ku, 2-1-1 Otsuka, Tokyo 1128610 Ochanomizu Univ 2-1-1 Otsuka Tokyo Japan 1128610 Tokyo 1128610
Citazione:
Y. Kumeda et al., "Ab initio molecular orbital dynamic reaction path simulations of HNC reversible arrow HCN isomerization reaction: election of the reaction mode in a thermally excited system", THEOCHEM, 458(3), 1999, pp. 285-291

Abstract

Dynamic reaction path (DRP) simulation of the HNC reversible arrow HCN isomerization reaction has been carried out at the HF/6-31G** level to search for an intramolecular vibrational energy redistribution (IVR) process converging to the reaction mode of vibration having an imaginary frequency near the transition state (TS). Starting at the TS, a molecule was pushed forward or backward with the least necessary excess energy in the direction of the reaction mode. The thus started DRP, proposed here as intrinsic dynamic reaction path (IDRP), was analyzed in terms of vibration mixing and vibration mapping methods, giving an example of the IVR process to build up the reaction mode from randomly distributed vibration modes. (C) 1999 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 09/07/20 alle ore 00:41:14