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

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Isotope effects in photodissociation: Chemical reaction dynamics and implications for atmospheres. / Jørgensen, Solvejg; Grage, Mette Marie-Louise; Nyman, Gunnar; Johnson, Matthew Stanley.

I: Advances in Quantum Chemistry, Bind 55, 2008, s. 101-135.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Jørgensen, S, Grage, MM-L, Nyman, G & Johnson, MS 2008, 'Isotope effects in photodissociation: Chemical reaction dynamics and implications for atmospheres', Advances in Quantum Chemistry, bind 55, s. 101-135.

APA

Jørgensen, S., Grage, M. M-L., Nyman, G., & Johnson, M. S. (2008). Isotope effects in photodissociation: Chemical reaction dynamics and implications for atmospheres. Advances in Quantum Chemistry, 55, 101-135.

Vancouver

Jørgensen S, Grage MM-L, Nyman G, Johnson MS. Isotope effects in photodissociation: Chemical reaction dynamics and implications for atmospheres. Advances in Quantum Chemistry. 2008;55:101-135.

Author

Jørgensen, Solvejg ; Grage, Mette Marie-Louise ; Nyman, Gunnar ; Johnson, Matthew Stanley. / Isotope effects in photodissociation: Chemical reaction dynamics and implications for atmospheres. I: Advances in Quantum Chemistry. 2008 ; Bind 55. s. 101-135.

Bibtex

@article{5b74fc50799e11dd81b0000ea68e967b,
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.",
author = "Solvejg J{\o}rgensen and Grage, {Mette Marie-Louise} and Gunnar Nyman and Johnson, {Matthew Stanley}",
year = "2008",
language = "English",
volume = "55",
pages = "101--135",
journal = "Advances in Quantum Chemistry",
issn = "0065-3276",
publisher = "Academic Press",

}

RIS

TY - JOUR

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

VL - 55

SP - 101

EP - 135

JO - Advances in Quantum Chemistry

JF - Advances in Quantum Chemistry

SN - 0065-3276

ER -

ID: 5851363