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Spectral properties of minimal‐basis‐set orbitals: Implications for molecular electronic continuum states.

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Title: Spectral properties of minimal‐basis‐set orbitals: Implications for molecular electronic continuum states.
Authors: Langhoff, P. W.1 (AUTHOR) langhoff@drifter.sdsc.edu, Winstead, C. L.2 (AUTHOR)
Source: International Journal of Quantum Chemistry. 2005, Vol. 102 Issue 5, p948-955. 8p.
Subjects: Power electronics, Photoionization, Molecular orbitals, Quantum chemistry
Abstract: Early studies of the electronically excited states of molecules by John A. Pople and coworkers employing ab initio single‐excitation configuration interaction (SECI) calculations helped to simulate related applications of these methods to the partial‐channel photoionization cross sections of polyatomic molecules. The Gaussian representations of molecular orbitals adopted by Pople and coworkers can describe SECI continuum states when sufficiently large basis sets are employed. Minimal‐basis virtual Fock orbitals stabilized in the continuous portions of such SECI spectra are generally associated with strong photoionization resonances. The spectral attributes of these resonance orbitals are illustrated here by revisiting previously reported experimental and theoretical studies of molecular formaldehyde (H2CO) in combination with recently calculated continuum orbital amplitudes. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [ABSTRACT FROM AUTHOR]
Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 20435797
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Spectral properties of minimal‐basis‐set orbitals: Implications for molecular electronic continuum states.
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  Data: <searchLink fieldCode="AR" term="%22Langhoff%2C+P%2E+W%2E%22">Langhoff, P. W.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> langhoff@drifter.sdsc.edu</i><br /><searchLink fieldCode="AR" term="%22Winstead%2C+C%2E+L%2E%22">Winstead, C. L.</searchLink><relatesTo>2</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Quantum+Chemistry%22">International Journal of Quantum Chemistry</searchLink>. 2005, Vol. 102 Issue 5, p948-955. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Power+electronics%22">Power electronics</searchLink><br /><searchLink fieldCode="DE" term="%22Photoionization%22">Photoionization</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+orbitals%22">Molecular orbitals</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+chemistry%22">Quantum chemistry</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Early studies of the electronically excited states of molecules by John A. Pople and coworkers employing ab initio single‐excitation configuration interaction (SECI) calculations helped to simulate related applications of these methods to the partial‐channel photoionization cross sections of polyatomic molecules. The Gaussian representations of molecular orbitals adopted by Pople and coworkers can describe SECI continuum states when sufficiently large basis sets are employed. Minimal‐basis virtual Fock orbitals stabilized in the continuous portions of such SECI spectra are generally associated with strong photoionization resonances. The spectral attributes of these resonance orbitals are illustrated here by revisiting previously reported experimental and theoretical studies of molecular formaldehyde (H2CO) in combination with recently calculated continuum orbital amplitudes. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1002/qua.20455
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      – Code: eng
        Text: English
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        PageCount: 8
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      – SubjectFull: Power electronics
        Type: general
      – SubjectFull: Photoionization
        Type: general
      – SubjectFull: Molecular orbitals
        Type: general
      – SubjectFull: Quantum chemistry
        Type: general
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      – TitleFull: Spectral properties of minimal‐basis‐set orbitals: Implications for molecular electronic continuum states.
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              Text: 2005
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