TY - JOUR
T1 - Overtone spectroscopy and overtone-induced processes in HONO, HNO 3, HNO 4 and HNO 3 and HNo 3-H 2O
AU - Gerber, R. Benny
AU - Miller, Yifat
AU - Brown, Eric
PY - 2004
Y1 - 2004
N2 - Overtone excitations may play an important role in the chemistry of HNO 3 and related species in the atmosphere. Theoretical simulations were performed using realistic potential surfaces of the overtone and combination-mode spectroscopy of HNO x species, and of the dynamics of these systems following excitation. Algorithm of the group and using ab initio MP2 potentials were in very good accord with the observed transitions for cis-HONO, trans-HONO, HNO 3, HNO 4, and HNO 3-H 2O. Even for high overtones, energy flow from the excited OH stretch is expected to be slow. The dynamics following overtone excitation was studied by classical trajectory simulations, using PM 3 potentials "on the fly". In HONO, HNO 3, HNO 4, the most efficient process following excitation was large-amplitude "shuttling" of the H atom between the oxygens. "On the fly" dynamics simulations might be a powerful new tool in the exploration of atmospherically-relevant chemistry. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).
AB - Overtone excitations may play an important role in the chemistry of HNO 3 and related species in the atmosphere. Theoretical simulations were performed using realistic potential surfaces of the overtone and combination-mode spectroscopy of HNO x species, and of the dynamics of these systems following excitation. Algorithm of the group and using ab initio MP2 potentials were in very good accord with the observed transitions for cis-HONO, trans-HONO, HNO 3, HNO 4, and HNO 3-H 2O. Even for high overtones, energy flow from the excited OH stretch is expected to be slow. The dynamics following overtone excitation was studied by classical trajectory simulations, using PM 3 potentials "on the fly". In HONO, HNO 3, HNO 4, the most efficient process following excitation was large-amplitude "shuttling" of the H atom between the oxygens. "On the fly" dynamics simulations might be a powerful new tool in the exploration of atmospherically-relevant chemistry. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).
UR - http://www.scopus.com/inward/record.url?scp=84862365924&partnerID=8YFLogxK
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AN - SCOPUS:84862365924
SN - 0065-7727
VL - 227
SP - COMP-261
JO - ACS National Meeting Book of Abstracts
JF - ACS National Meeting Book of Abstracts
IS - 1
T2 - 227th ACS National Meeting Abstracts of Papers
Y2 - 28 March 2004 through 1 April 2004
ER -