Unimolecular decay lifetimes and intramolecular energy redistribution in HOOH: Sensitivity to potential energy surface

Coral Getino; Bobby G. Sumpter; Jesus Santamaria; Gregory S. Ezra

doi:10.1021/j100347a001

Unimolecular decay lifetimes and intramolecular energy redistribution in HOOH: Sensitivity to potential energy surface

Coral Getino, Bobby G. Sumpter, Jesus Santamaria, Gregory S. Ezra

Center for Nanophase Matls Sciences

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34 Scopus citations

Abstract

Quasiclassical trajectory calculations of unimolecular dissociation lifetimes following OH local mode overtone absorption in hydrogen peroxide are reported for v_OH = 6 and 7. Both nonrotating and rotating (E_rot = 300 K) ensembles are considered. For v_OH = 6, our potential surface yields dissociation lifetimes of 20-25 ps, considerably longer than the values 5-6 ps inferred from spectroscopic line widths. Quasiclassical overtone relaxation rates calculated on the same potential surface are however consistent with observed overtone line widths. For both v_OH = 6 and 7, a marked separation in time scales between overtone relaxation and unimolecular decay is found.

Original language	English
Pages (from-to)	3877-3880
Number of pages	4
Journal	Journal of Physical Chemistry
Volume	93
Issue number	10
DOIs	https://doi.org/10.1021/j100347a001
State	Published - 1989

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title = "Unimolecular decay lifetimes and intramolecular energy redistribution in HOOH: Sensitivity to potential energy surface",

abstract = "Quasiclassical trajectory calculations of unimolecular dissociation lifetimes following OH local mode overtone absorption in hydrogen peroxide are reported for vOH = 6 and 7. Both nonrotating and rotating (Erot = 300 K) ensembles are considered. For vOH = 6, our potential surface yields dissociation lifetimes of 20-25 ps, considerably longer than the values 5-6 ps inferred from spectroscopic line widths. Quasiclassical overtone relaxation rates calculated on the same potential surface are however consistent with observed overtone line widths. For both vOH = 6 and 7, a marked separation in time scales between overtone relaxation and unimolecular decay is found.",

author = "Coral Getino and Sumpter, \{Bobby G.\} and Jesus Santamaria and Ezra, \{Gregory S.\}",

year = "1989",

doi = "10.1021/j100347a001",

language = "English",

volume = "93",

pages = "3877--3880",

journal = "Journal of Physical Chemistry",

issn = "0022-3654",

number = "10",

}

TY - JOUR

T1 - Unimolecular decay lifetimes and intramolecular energy redistribution in HOOH

T2 - Sensitivity to potential energy surface

AU - Getino, Coral

AU - Sumpter, Bobby G.

AU - Santamaria, Jesus

AU - Ezra, Gregory S.

PY - 1989

Y1 - 1989

N2 - Quasiclassical trajectory calculations of unimolecular dissociation lifetimes following OH local mode overtone absorption in hydrogen peroxide are reported for vOH = 6 and 7. Both nonrotating and rotating (Erot = 300 K) ensembles are considered. For vOH = 6, our potential surface yields dissociation lifetimes of 20-25 ps, considerably longer than the values 5-6 ps inferred from spectroscopic line widths. Quasiclassical overtone relaxation rates calculated on the same potential surface are however consistent with observed overtone line widths. For both vOH = 6 and 7, a marked separation in time scales between overtone relaxation and unimolecular decay is found.

AB - Quasiclassical trajectory calculations of unimolecular dissociation lifetimes following OH local mode overtone absorption in hydrogen peroxide are reported for vOH = 6 and 7. Both nonrotating and rotating (Erot = 300 K) ensembles are considered. For vOH = 6, our potential surface yields dissociation lifetimes of 20-25 ps, considerably longer than the values 5-6 ps inferred from spectroscopic line widths. Quasiclassical overtone relaxation rates calculated on the same potential surface are however consistent with observed overtone line widths. For both vOH = 6 and 7, a marked separation in time scales between overtone relaxation and unimolecular decay is found.

UR - https://www.scopus.com/pages/publications/0042286116

U2 - 10.1021/j100347a001

DO - 10.1021/j100347a001

M3 - Article

AN - SCOPUS:0042286116

SN - 0022-3654

VL - 93

SP - 3877

EP - 3880

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 10

ER -

Unimolecular decay lifetimes and intramolecular energy redistribution in HOOH: Sensitivity to potential energy surface

Abstract

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