Isotope effects in photodissociation: Chemical reaction dynamics and implications for atmospheres

Solvejg Jørgensen; Mette Marie-Louise Grage; Gunnar Nyman; Matthew Stanley Johnson

Isotope effects in photodissociation: Chemical reaction dynamics and implications for atmospheres

Solvejg Jørgensen, Mette Marie-Louise Grage, Gunnar Nyman, Matthew Stanley Johnson

Department of Chemistry

8 Citations (Scopus)

Abstract

obtaining the absorption and/or photodissociation cross section is a threefold challenge: computing the electronic potential energy surfaces, interpolating the potentials, and finding the cross section either by time-dependent or time-independent methods. We review electronic structure methods used for computing accurate potential energy surfaces for the electronic ground and accessible excited state as well as coupling between them (electronic transition dipole moments and diabatic coupling). Methods used for interpolation are discussed. The time-independent methods are based on the reflection principle and implicitly involve the short time approximation. in the time-dependent methods the time-dependent Schrodinger equation is solved exactly and the method considers the effect of dynamics away from the Franck-Condon region. We illustrate the presented methods using small molecules (HCl, N2O, OCS and HCHO) and their isotopic analogues.

Original language	English
Book series	Advances in Quantum Chemistry
Volume	55
Pages (from-to)	101-135
ISSN	0065-3276
Publication status	Published - 2008

Cite this

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title = "Isotope effects in photodissociation: Chemical reaction dynamics and implications for atmospheres",

abstract = "obtaining the absorption and/or photodissociation cross section is a threefold challenge: computing the electronic potential energy surfaces, interpolating the potentials, and finding the cross section either by time-dependent or time-independent methods. We review electronic structure methods used for computing accurate potential energy surfaces for the electronic ground and accessible excited state as well as coupling between them (electronic transition dipole moments and diabatic coupling). Methods used for interpolation are discussed. The time-independent methods are based on the reflection principle and implicitly involve the short time approximation. in the time-dependent methods the time-dependent Schrodinger equation is solved exactly and the method considers the effect of dynamics away from the Franck-Condon region. We illustrate the presented methods using small molecules (HCl, N2O, OCS and HCHO) and their isotopic analogues.",

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journal = "Advances in Quantum Chemistry",

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T1 - Isotope effects in photodissociation: Chemical reaction dynamics and implications for atmospheres

AU - Jørgensen, Solvejg

AU - Grage, Mette Marie-Louise

AU - Nyman, Gunnar

AU - Johnson, Matthew Stanley

PY - 2008

Y1 - 2008

N2 - obtaining the absorption and/or photodissociation cross section is a threefold challenge: computing the electronic potential energy surfaces, interpolating the potentials, and finding the cross section either by time-dependent or time-independent methods. We review electronic structure methods used for computing accurate potential energy surfaces for the electronic ground and accessible excited state as well as coupling between them (electronic transition dipole moments and diabatic coupling). Methods used for interpolation are discussed. The time-independent methods are based on the reflection principle and implicitly involve the short time approximation. in the time-dependent methods the time-dependent Schrodinger equation is solved exactly and the method considers the effect of dynamics away from the Franck-Condon region. We illustrate the presented methods using small molecules (HCl, N2O, OCS and HCHO) and their isotopic analogues.

AB - obtaining the absorption and/or photodissociation cross section is a threefold challenge: computing the electronic potential energy surfaces, interpolating the potentials, and finding the cross section either by time-dependent or time-independent methods. We review electronic structure methods used for computing accurate potential energy surfaces for the electronic ground and accessible excited state as well as coupling between them (electronic transition dipole moments and diabatic coupling). Methods used for interpolation are discussed. The time-independent methods are based on the reflection principle and implicitly involve the short time approximation. in the time-dependent methods the time-dependent Schrodinger equation is solved exactly and the method considers the effect of dynamics away from the Franck-Condon region. We illustrate the presented methods using small molecules (HCl, N2O, OCS and HCHO) and their isotopic analogues.

M3 - Journal article

SN - 0065-3276

VL - 55

SP - 101

EP - 135

JO - Advances in Quantum Chemistry

JF - Advances in Quantum Chemistry

ER -