Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
High-level ab initio study of the N+(P-3)+SH2 reactions in the gas phase: Role of spin-forbidden pathways
Autore:
Ijjaali, F; Alcami, M; Mo, O; Yanez, M;
Indirizzi:
Univ Autonoma Madrid, Dept Quim, E-28049 Madrid, Spain Univ Autonoma Madrid Madrid Spain E-28049 pt Quim, E-28049 Madrid, Spain Fac Sci, Dept Chim, Marrakech 40002, Morocco Fac Sci Marrakech Morocco 40002 Sci, Dept Chim, Marrakech 40002, Morocco
Titolo Testata:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
fascicolo: 1, volume: 86, anno: 2002,
pagine: 130 - 137
SICI:
0020-7608(20020105)86:1<130:HAISOT>2.0.ZU;2-Y
Fonte:
ISI
Lingua:
ENG
Soggetto:
INTERSTELLAR PRODUCTION; PHOSPHORUS-COMPOUNDS; RHOMBOIDAL SIC3; P+; MOLECULES; ENERGIES; POINT; ATOMS;
Keywords:
N++SH2 reactions; ab initio calculations; spin-forbidden processes;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
30
Recensione:
Indirizzi per estratti:
Indirizzo: Yanez, M Univ Autonoma Madrid, Dept Quim, C-9, E-28049 Madrid, Spain Univ Autonoma Madrid C-9 Madrid Spain E-28049 8049 Madrid, Spain
Citazione:
F. Ijjaali et al., "High-level ab initio study of the N+(P-3)+SH2 reactions in the gas phase: Role of spin-forbidden pathways", INT J QUANT, 86(1), 2002, pp. 130-137

Abstract

The singlet and triplet potential energy surfaces involved in N+ + SH2 reactions have been explored using high-level ab initio techniques. The geometries of the stationary points were optimized at the QCISD/6-311G(dfp) level. The final energies were obtained in CCSD(T)/6-311+G(3df,2p) single-point calculations. The results obtained show that, although the N+ (D-1) + SH2 entrance channel is higher in energy than the N+(P-3) + SH2 one, most of the[H-2, S, N](+) singlet state cations are lower in energy than the corresponding triplets, due to their different bonding characteristics. Both singlet and triplet potential energy surfaces are quite close each other, and crossover between them can occur. The minimum energy crossing points were located by means of CASSCF(6,5) calculations. The spin-orbit couplings show that the transition probability from the triplet to the singlet potential energy surface is significantly large. One of the most important consequences is that some of the products of the reaction, such as SH+, can be formed in typical spin-forbidden processes. Since all the relevant structures along these pathways are much lower in energy than the reactants, this mechanism should be accessible even at low impact energies and therefore could be important in processes taking place in interstellar media. (C) 2002 John Wiley & Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 01/12/20 alle ore 07:27:05