Numerical MCSCF study of the total (Electronic and nuclear) paratie! polarizability and hyperpolarizability for the H2, HD and D2 molecules

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Abstract

We present numerical MCSCF calculations of the electronic and nuclear components of the parallel molecular polarizabilities (∝zz) and the second hyperpolarizabilities (yzzzz) of H2, HD and D2. Contrary to the H2 +case, where the vibrational contribution to γ is fifty times larger than the pure electronic γ, the vibrational γ and the electronic y for H2 +have the same magnitude. The electronic corrélation has a stronger eflfect on α and γ for vibrationally-excited States than for the ground state.

Original languageEnglish (US)
Pages (from-to)1047-1056
Number of pages10
JournalMolecular Physics
Volume65
Issue number5
DOIs
StatePublished - Dec 10 1988

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Excited states
Ground state
Molecules
electronics
molecules
ground state
excitation

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

Cite this

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abstract = "We present numerical MCSCF calculations of the electronic and nuclear components of the parallel molecular polarizabilities (∝zz) and the second hyperpolarizabilities (yzzzz) of H2, HD and D2. Contrary to the H2 +case, where the vibrational contribution to γ is fifty times larger than the pure electronic γ, the vibrational γ and the electronic y for H2 +have the same magnitude. The electronic corr{\'e}lation has a stronger eflfect on α and γ for vibrationally-excited States than for the ground state.",
author = "Ludwik Adamowicz",
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N2 - We present numerical MCSCF calculations of the electronic and nuclear components of the parallel molecular polarizabilities (∝zz) and the second hyperpolarizabilities (yzzzz) of H2, HD and D2. Contrary to the H2 +case, where the vibrational contribution to γ is fifty times larger than the pure electronic γ, the vibrational γ and the electronic y for H2 +have the same magnitude. The electronic corrélation has a stronger eflfect on α and γ for vibrationally-excited States than for the ground state.

AB - We present numerical MCSCF calculations of the electronic and nuclear components of the parallel molecular polarizabilities (∝zz) and the second hyperpolarizabilities (yzzzz) of H2, HD and D2. Contrary to the H2 +case, where the vibrational contribution to γ is fifty times larger than the pure electronic γ, the vibrational γ and the electronic y for H2 +have the same magnitude. The electronic corrélation has a stronger eflfect on α and γ for vibrationally-excited States than for the ground state.

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