Theoretical study on angular momentum polarization parameters, branching ratios, and anisotropy parameters of chlorine atoms from Photodissociation of Iodine Monochloride

Takahide Matsuoka, Sayo Oonishi, Satoshi Yabushita

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3 Citations (Scopus)

Abstract

Low-lying excited state potential energy curves (PECs), nonadiabatic coupling terms, and transition dipole moments of ICl have been obtained by a spin-orbit configuration interaction method. The angular momentum polarization parameters of photofragments can be calculated from these properties of the molecule. The first-rank parameter Im[a1 (1)(//,)] of the ground state photofragment Cl(2P3/2) in the first absorption band (490-560 nm) is very sensitive to the PECs of the low-lying excited states, especially the A(1) and B(0+) states. The phase part of the calculated parameter Im[a1 (1)(//,)] agrees well with experiment. We further clarify the characteristics of avoided crossing between the X(0+) and B(0+) states. We calculated the product fraction of Cl*(2P1/2) and the anisotropy parameter β to demonstrate the effect of photoabsorption caused by the z(1) state, which supports a recent experimental analysis.

Original languageEnglish
Pages (from-to)375-381
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume113
Issue number3
DOIs
Publication statusPublished - 2013 Feb 5

Fingerprint

Photodissociation
Angular momentum
Chlorine
Potential energy
Excited states
photodissociation
iodine
chlorine
Anisotropy
angular momentum
Polarization
Atoms
anisotropy
Dipole moment
polarization
Ground state
atoms
Absorption spectra
Orbits
potential energy

Keywords

  • angular momentum polarization
  • ICl
  • interaction
  • nonadiabatic effect
  • photodissociation
  • spin-orbit

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

Cite this

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title = "Theoretical study on angular momentum polarization parameters, branching ratios, and anisotropy parameters of chlorine atoms from Photodissociation of Iodine Monochloride",
abstract = "Low-lying excited state potential energy curves (PECs), nonadiabatic coupling terms, and transition dipole moments of ICl have been obtained by a spin-orbit configuration interaction method. The angular momentum polarization parameters of photofragments can be calculated from these properties of the molecule. The first-rank parameter Im[a1 (1)(//,)] of the ground state photofragment Cl(2P3/2) in the first absorption band (490-560 nm) is very sensitive to the PECs of the low-lying excited states, especially the A(1) and B(0+) states. The phase part of the calculated parameter Im[a1 (1)(//,)] agrees well with experiment. We further clarify the characteristics of avoided crossing between the X(0+) and B(0+) states. We calculated the product fraction of Cl*(2P1/2) and the anisotropy parameter β to demonstrate the effect of photoabsorption caused by the z(1) state, which supports a recent experimental analysis.",
keywords = "angular momentum polarization, ICl, interaction, nonadiabatic effect, photodissociation, spin-orbit",
author = "Takahide Matsuoka and Sayo Oonishi and Satoshi Yabushita",
year = "2013",
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T1 - Theoretical study on angular momentum polarization parameters, branching ratios, and anisotropy parameters of chlorine atoms from Photodissociation of Iodine Monochloride

AU - Matsuoka, Takahide

AU - Oonishi, Sayo

AU - Yabushita, Satoshi

PY - 2013/2/5

Y1 - 2013/2/5

N2 - Low-lying excited state potential energy curves (PECs), nonadiabatic coupling terms, and transition dipole moments of ICl have been obtained by a spin-orbit configuration interaction method. The angular momentum polarization parameters of photofragments can be calculated from these properties of the molecule. The first-rank parameter Im[a1 (1)(//,)] of the ground state photofragment Cl(2P3/2) in the first absorption band (490-560 nm) is very sensitive to the PECs of the low-lying excited states, especially the A(1) and B(0+) states. The phase part of the calculated parameter Im[a1 (1)(//,)] agrees well with experiment. We further clarify the characteristics of avoided crossing between the X(0+) and B(0+) states. We calculated the product fraction of Cl*(2P1/2) and the anisotropy parameter β to demonstrate the effect of photoabsorption caused by the z(1) state, which supports a recent experimental analysis.

AB - Low-lying excited state potential energy curves (PECs), nonadiabatic coupling terms, and transition dipole moments of ICl have been obtained by a spin-orbit configuration interaction method. The angular momentum polarization parameters of photofragments can be calculated from these properties of the molecule. The first-rank parameter Im[a1 (1)(//,)] of the ground state photofragment Cl(2P3/2) in the first absorption band (490-560 nm) is very sensitive to the PECs of the low-lying excited states, especially the A(1) and B(0+) states. The phase part of the calculated parameter Im[a1 (1)(//,)] agrees well with experiment. We further clarify the characteristics of avoided crossing between the X(0+) and B(0+) states. We calculated the product fraction of Cl*(2P1/2) and the anisotropy parameter β to demonstrate the effect of photoabsorption caused by the z(1) state, which supports a recent experimental analysis.

KW - angular momentum polarization

KW - ICl

KW - interaction

KW - nonadiabatic effect

KW - photodissociation

KW - spin-orbit

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