Intramolecular and reactive dynamics of OH-overtone excited HOOH (D): A classical trajectory study on a quasiseparable potential surface

Coral Getino; Bobby G. Sumpter; J. Santamaria

doi:10.1016/0301-0104(90)80115-E

Intramolecular and reactive dynamics of OH-overtone excited HOOH (D): A classical trajectory study on a quasiseparable potential surface

Coral Getino, Bobby G. Sumpter, J. Santamaria

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21 Scopus citations

Abstract

Classical trajectories are used to study the intramolecular dynamics of the OH overtone (ν_OH= 5-9) induced unimolecular dissociation of HOOH (D). Detailed examination of the reaction dynamics sensitivity to variations of a simple quasiseparable potential energy surface, overall molecular rotation and initial condition selection are investigated. The results clearly show the importance of accurate potential energy representation and provide strong evidence toward which type(s) of interactions are most essential to describe the reaction dynamics. In particular, the stretch-bend coupling is found to play an important role in the rotation-vibration dynamics of HOOH (D).

Original language	English
Pages (from-to)	1-17
Number of pages	17
Journal	Chemical Physics
Volume	145
Issue number	1
DOIs	https://doi.org/10.1016/0301-0104(90)80115-E
State	Published - Aug 1 1990
Externally published	Yes

Funding

This work hasb eens upportedin part by CICYT Grant No. PBO540/86o f Spain. One of us (CG) gratefullya cknowledgeas FPI fellowshipf rom the Ministry of Educationo f Spain,a nda summerg rant form the Communityo f Madrid. A substantiapl art of the computingti mew asp rovidedb y CornellN a-tional SupercomputeFra cility.I t is a pleasureto ac-knowledgeh elpful discussionsw ith ProfessorG .S. Ezra duringt hec ourseo f thisw ork.

Funders	Funder number
Comisión Interministerial de Ciencia y Tecnología

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abstract = "Classical trajectories are used to study the intramolecular dynamics of the OH overtone (νOH= 5-9) induced unimolecular dissociation of HOOH (D). Detailed examination of the reaction dynamics sensitivity to variations of a simple quasiseparable potential energy surface, overall molecular rotation and initial condition selection are investigated. The results clearly show the importance of accurate potential energy representation and provide strong evidence toward which type(s) of interactions are most essential to describe the reaction dynamics. In particular, the stretch-bend coupling is found to play an important role in the rotation-vibration dynamics of HOOH (D).",

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AU - Santamaria, J.

PY - 1990/8/1

Y1 - 1990/8/1

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AB - Classical trajectories are used to study the intramolecular dynamics of the OH overtone (νOH= 5-9) induced unimolecular dissociation of HOOH (D). Detailed examination of the reaction dynamics sensitivity to variations of a simple quasiseparable potential energy surface, overall molecular rotation and initial condition selection are investigated. The results clearly show the importance of accurate potential energy representation and provide strong evidence toward which type(s) of interactions are most essential to describe the reaction dynamics. In particular, the stretch-bend coupling is found to play an important role in the rotation-vibration dynamics of HOOH (D).

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ER -

Intramolecular and reactive dynamics of OH-overtone excited HOOH (D): A classical trajectory study on a quasiseparable potential surface

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