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

Ludwik Adamowicz

doi:10.1080/00268978800101591

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

Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

We present numerical MCSCF calculations of the electronic and nuclear components of the parallel molecular polarizabilities (∝_zz) and the second hyperpolarizabilities (y_zzzz) 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 language	English (US)
Pages (from-to)	1047-1056
Number of pages	10
Journal	Molecular Physics
Volume	65
Issue number	5
DOIs	https://doi.org/10.1080/00268978800101591
State	Published - Dec 10 1988

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1080/00268978800101591

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

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