On the origin of the asymmetric shape of the HCl photodissociation cross section

Johan Albrecht Schmidt; Matthew Stanley Johnson; Mette Marie-Louise Grage; Gunnar Nyman

On the origin of the asymmetric shape of the HCl photodissociation cross section

Johan Albrecht Schmidt, Matthew Stanley Johnson, Mette Marie-Louise Grage, Gunnar Nyman

Department of Chemistry

4 Citations (Scopus)

Abstract

A first principles treatment of the photodissociation of HCl and DCl from 50000 cm1 to 75000 cm1 is
presented. The treatment is the first to correctly reproduce the asymmetric absorption profile observed
for HCl. The theoretical model for the HCl and DCl photodissociation presented in this study considers a
dissociation process that occurs on a repulsive electronic state (A1P) coupled to a bound electronic state
(C1P). The asymmetry in the HCl cross section arises because of the radial coupling introduced by the
rotation-free nuclear kinetic energy operator.

Original language	English
Journal	Chemical Physics Letters
Volume	480
Issue number	4-6
Pages (from-to)	168-172
Number of pages	5
ISSN	0009-2614
Publication status	Published - 6 Sept 2009

Cite this

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title = "On the origin of the asymmetric shape of the HCl photodissociation cross section",

abstract = "A first principles treatment of the photodissociation of HCl and DCl from 50000 cm1 to 75000 cm1 ispresented. The treatment is the first to correctly reproduce the asymmetric absorption profile observedfor HCl. The theoretical model for the HCl and DCl photodissociation presented in this study considers adissociation process that occurs on a repulsive electronic state (A1P) coupled to a bound electronic state(C1P). The asymmetry in the HCl cross section arises because of the radial coupling introduced by therotation-free nuclear kinetic energy operator.",

author = "Schmidt, {Johan Albrecht} and Johnson, {Matthew Stanley} and Grage, {Mette Marie-Louise} and Gunnar Nyman",

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T1 - On the origin of the asymmetric shape of the HCl photodissociation cross section

AU - Schmidt, Johan Albrecht

AU - Johnson, Matthew Stanley

AU - Grage, Mette Marie-Louise

AU - Nyman, Gunnar

N1 - Paper id:: doi:10.1016/j.cplett.2009.09.014

PY - 2009/9/6

Y1 - 2009/9/6

N2 - A first principles treatment of the photodissociation of HCl and DCl from 50000 cm1 to 75000 cm1 ispresented. The treatment is the first to correctly reproduce the asymmetric absorption profile observedfor HCl. The theoretical model for the HCl and DCl photodissociation presented in this study considers adissociation process that occurs on a repulsive electronic state (A1P) coupled to a bound electronic state(C1P). The asymmetry in the HCl cross section arises because of the radial coupling introduced by therotation-free nuclear kinetic energy operator.

AB - A first principles treatment of the photodissociation of HCl and DCl from 50000 cm1 to 75000 cm1 ispresented. The treatment is the first to correctly reproduce the asymmetric absorption profile observedfor HCl. The theoretical model for the HCl and DCl photodissociation presented in this study considers adissociation process that occurs on a repulsive electronic state (A1P) coupled to a bound electronic state(C1P). The asymmetry in the HCl cross section arises because of the radial coupling introduced by therotation-free nuclear kinetic energy operator.

M3 - Journal article

SN - 0009-2614

VL - 480

SP - 168

EP - 172

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -