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Titolo:
CLASSICAL TRAJECTORY AND STATISTICAL ADIABATIC CHANNEL STUDY OF THE DYNAMICS OF CAPTURE AND UNIMOLECULAR BOND FISSION - IV - VALENCE INTERACTIONS BETWEEN ATOMS AND LINEAR ROTORS
Autore:
MAERGOIZ AI; NIKITIN EE; TROE J; USHAKOV VG;
Indirizzi:
UNIV GOTTINGEN,INST PHYS CHEM,TAMMANNSTR 6 D-37077 GOTTINGEN GERMANY UNIV GOTTINGEN,INST PHYS CHEM D-37077 GOTTINGEN GERMANY
Titolo Testata:
The Journal of chemical physics
fascicolo: 13, volume: 108, anno: 1998,
pagine: 5265 - 5280
SICI:
0021-9606(1998)108:13<5265:CTASAC>2.0.ZU;2-1
Fonte:
ISI
Lingua:
ENG
Soggetto:
INDUCED FLUORESCENCE MEASUREMENTS; PEROXIDE POTENTIAL SURFACE; HIGH-PRESSURE RANGE; ION-DIPOLE CAPTURE; IDENTICAL ROTORS; RATE CONSTANTS; LONG-RANGE; TRANSITION; MODEL; ABINITIO;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
36
Recensione:
Indirizzi per estratti:
Citazione:
A.I. Maergoiz et al., "CLASSICAL TRAJECTORY AND STATISTICAL ADIABATIC CHANNEL STUDY OF THE DYNAMICS OF CAPTURE AND UNIMOLECULAR BOND FISSION - IV - VALENCE INTERACTIONS BETWEEN ATOMS AND LINEAR ROTORS", The Journal of chemical physics, 108(13), 1998, pp. 5265-5280

Abstract

The addition of atoms to linear molecules forming linear or nonlinearadducts is treated using standardized valence potentials. The dynamics is analyzed with a combination of classical trajectory (CT) and statistical adiabatic channel (SACM) calculations. For classical adiabaticconditions, the two approaches coincide. The transition from adiabatic to nonadiabatic dynamics is investigated using CT calculations. The low-temperature adiabatic quantum range is studied by SACM. Thermal capture rate constants are represented in analytical form. Thermal rigidity factors are expressed in terms of molecular parameters such as thefrequencies of transitional bending modes, the bond dissociation energy, the rotational constant of the linear fragment, and the ratio of the looseness and Morse parameters alpha/beta of the potential-energy surface. The final rate expressions are of simple form suitable for direct practical applications. (C) 1998 American Institute of Physics.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 21/09/20 alle ore 12:26:12