Numerical multiconfiguration self-consistent field study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the OH, OH+, OH-

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Abstract

Vibrational contributions to the molecular polarizability and hyperpolarizabilities are calculated for OH, OH+, and OH- for an electric field directed along the bond axis. It was found that vibrational averaging of the polarizability works reasonably well for OH and OH-, but fails for OH+, giving a result 16% to low. For the hyperpolarizabilities, the vibrational averaging strongly underestimates the vibronic contribution, whose size can exceed the electronic contribution, and therefore disqualifies this procedure for evaluation of these types of higher-order molecular properties.

Original languageEnglish (US)
Pages (from-to)6305-6309
Number of pages5
JournalThe Journal of Chemical Physics
Volume89
Issue number10
StatePublished - 1988

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molecular properties
self consistent fields
electric fields
evaluation
electronics
Electric fields
hydroxide ion

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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title = "Numerical multiconfiguration self-consistent field study of the total (electronic and nuclear) parallel polarizability and hyperpolarizability for the OH, OH+, OH-",
abstract = "Vibrational contributions to the molecular polarizability and hyperpolarizabilities are calculated for OH, OH+, and OH- for an electric field directed along the bond axis. It was found that vibrational averaging of the polarizability works reasonably well for OH and OH-, but fails for OH+, giving a result 16{\%} to low. For the hyperpolarizabilities, the vibrational averaging strongly underestimates the vibronic contribution, whose size can exceed the electronic contribution, and therefore disqualifies this procedure for evaluation of these types of higher-order molecular properties.",
author = "Ludwik Adamowicz",
year = "1988",
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volume = "89",
pages = "6305--6309",
journal = "Journal of Chemical Physics",
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N2 - Vibrational contributions to the molecular polarizability and hyperpolarizabilities are calculated for OH, OH+, and OH- for an electric field directed along the bond axis. It was found that vibrational averaging of the polarizability works reasonably well for OH and OH-, but fails for OH+, giving a result 16% to low. For the hyperpolarizabilities, the vibrational averaging strongly underestimates the vibronic contribution, whose size can exceed the electronic contribution, and therefore disqualifies this procedure for evaluation of these types of higher-order molecular properties.

AB - Vibrational contributions to the molecular polarizability and hyperpolarizabilities are calculated for OH, OH+, and OH- for an electric field directed along the bond axis. It was found that vibrational averaging of the polarizability works reasonably well for OH and OH-, but fails for OH+, giving a result 16% to low. For the hyperpolarizabilities, the vibrational averaging strongly underestimates the vibronic contribution, whose size can exceed the electronic contribution, and therefore disqualifies this procedure for evaluation of these types of higher-order molecular properties.

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