Photodissociation and continuum resonance Raman cross sections and general Franck-Condon intensities from S-matrix Kohn scattering calculations with application to the photoelectron spectrum of H2F -+hv→H2+F,HF+H+e-

John Zhang, William H. Miller

Research output: Contribution to journalArticle

Abstract

It is shown how the S-matrix version of the Kohn variational method for quantum scattering can be readily adapted to compute matrix elements involving the scattering wave function and also matrix elements of the scattering Green's function. The former of these quantities is what is involved in computing photodissociation cross sections, photodetachment intensities from a bound negative ion to a neutral scattering state, or the intensity of any Franck-Condon transition from a bound state to a scattering state. The latter quantity (i.e., a matrix element of the scattering Green's function between two bound states) gives the resonance Raman cross section for the case that the intermediate state in the Raman process is a scattering state. Once the basic S-matrix Kohn scattering calculation has been performed, it is shown that little additional effort is required to determine these quantities. Application of this methodology is made to determine the electron energy distribution for photodetachment of H2F- to F + H2, HF + H. Resonance structure in the J = 0 reaction probabilities is seen to appear in the electron energy distribution.

Original languageEnglish (US)
Pages (from-to)1811-1818
Number of pages8
JournalThe Journal of chemical physics
Volume92
Issue number3
StatePublished - 1990

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Photodissociation
S matrix theory
Photoelectrons
photodissociation
photoelectrons
Scattering
continuums
cross sections
scattering
photodetachment
matrices
Green's function
energy distribution
Green's functions
electron energy
Electrons
negative ions
Wave functions
wave functions
methodology

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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title = "Photodissociation and continuum resonance Raman cross sections and general Franck-Condon intensities from S-matrix Kohn scattering calculations with application to the photoelectron spectrum of H2F -+hv→H2+F,HF+H+e-",
abstract = "It is shown how the S-matrix version of the Kohn variational method for quantum scattering can be readily adapted to compute matrix elements involving the scattering wave function and also matrix elements of the scattering Green's function. The former of these quantities is what is involved in computing photodissociation cross sections, photodetachment intensities from a bound negative ion to a neutral scattering state, or the intensity of any Franck-Condon transition from a bound state to a scattering state. The latter quantity (i.e., a matrix element of the scattering Green's function between two bound states) gives the resonance Raman cross section for the case that the intermediate state in the Raman process is a scattering state. Once the basic S-matrix Kohn scattering calculation has been performed, it is shown that little additional effort is required to determine these quantities. Application of this methodology is made to determine the electron energy distribution for photodetachment of H2F- to F + H2, HF + H. Resonance structure in the J = 0 reaction probabilities is seen to appear in the electron energy distribution.",
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T1 - Photodissociation and continuum resonance Raman cross sections and general Franck-Condon intensities from S-matrix Kohn scattering calculations with application to the photoelectron spectrum of H2F -+hv→H2+F,HF+H+e-

AU - Zhang, John

AU - Miller, William H.

PY - 1990

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N2 - It is shown how the S-matrix version of the Kohn variational method for quantum scattering can be readily adapted to compute matrix elements involving the scattering wave function and also matrix elements of the scattering Green's function. The former of these quantities is what is involved in computing photodissociation cross sections, photodetachment intensities from a bound negative ion to a neutral scattering state, or the intensity of any Franck-Condon transition from a bound state to a scattering state. The latter quantity (i.e., a matrix element of the scattering Green's function between two bound states) gives the resonance Raman cross section for the case that the intermediate state in the Raman process is a scattering state. Once the basic S-matrix Kohn scattering calculation has been performed, it is shown that little additional effort is required to determine these quantities. Application of this methodology is made to determine the electron energy distribution for photodetachment of H2F- to F + H2, HF + H. Resonance structure in the J = 0 reaction probabilities is seen to appear in the electron energy distribution.

AB - It is shown how the S-matrix version of the Kohn variational method for quantum scattering can be readily adapted to compute matrix elements involving the scattering wave function and also matrix elements of the scattering Green's function. The former of these quantities is what is involved in computing photodissociation cross sections, photodetachment intensities from a bound negative ion to a neutral scattering state, or the intensity of any Franck-Condon transition from a bound state to a scattering state. The latter quantity (i.e., a matrix element of the scattering Green's function between two bound states) gives the resonance Raman cross section for the case that the intermediate state in the Raman process is a scattering state. Once the basic S-matrix Kohn scattering calculation has been performed, it is shown that little additional effort is required to determine these quantities. Application of this methodology is made to determine the electron energy distribution for photodetachment of H2F- to F + H2, HF + H. Resonance structure in the J = 0 reaction probabilities is seen to appear in the electron energy distribution.

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