1999
DOI: 10.1021/jp992243n
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Classical Dynamics Study of the Unimolecular Decomposition of CH3SH+

Abstract: The dynamics of three decomposition channels of the mercapto cation (CH3SH+) were investigated by classical trajectories and RRKM formalisms. The three channels are (I) CH bond dissociation through a “tight” transition state, (II) CS bond cleavage, and (III) SH bond scission. These calculations were performed with an analytical potential energy surface constructed from theoretical and experimental data available in the literature. The relative yields of CH3 + and CH2SH+ products are in qualitative agreement wi… Show more

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Cited by 12 publications
(17 citation statements)
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“…[9][10][11] Both theory and experiment show that the product branching ratios depend strongly on the mechanism of excitation of the CH 3 SH + cation. In particular, mass spectrometry, charge exchange, and PEPICO techniques give rise to product branching ratios in good agreement with RRKM 6 and classical trajectory calculations 9,10 that use microcanonical sampling.…”
Section: Introductionmentioning
confidence: 99%
“…[9][10][11] Both theory and experiment show that the product branching ratios depend strongly on the mechanism of excitation of the CH 3 SH + cation. In particular, mass spectrometry, charge exchange, and PEPICO techniques give rise to product branching ratios in good agreement with RRKM 6 and classical trajectory calculations 9,10 that use microcanonical sampling.…”
Section: Introductionmentioning
confidence: 99%
“…La Tabla 1 recoge las constantes de velocidad obtenidas mediante trayectorias clásicas usando tres modelos diferentes de SEP 57 , así como las constantes de velocidad RRKM (usando las mismas SEP) obtenidas en un estudio separado 58 . Si la velocidad de RVI fuese muy rápida esperaríamos que los resultados RRKM y los de TC fuesen muy parecidos (las diferencias serían errores numéricos).…”
Section: Nitrito De Metilounclassified
“…Berblinger y Schlier 59 definieron una "trayectorias directa" como aquella que, partiendo de un colectivo microcanónico, cruza el estado de transición directamente y cuyo movimiento por tanto no interacciona fuertemente con el resto de los modos del sistema. En nuestro trabajo 58 , una trayectoria fue considerada directa si lleva a cabo menos de un número mínimo de oscilaciones (pasos por puntos de retorno) en la coordenada de reacción (que en este caso es el ángulo de torsión). Para corregir las velocidades RRKM hemos empleado la siguiente expresión:…”
Section: Nitrito De Metilounclassified
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