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Author White, Alec F. ♦ McCurdy, C. William ♦ Head-Gordon, Martin
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ANIONS ♦ CARBON MONOXIDE ♦ CARBON TETRAFLUORIDE ♦ COMPLEXES ♦ DENSITY ♦ DISSOCIATION ♦ FORMALDEHYDE ♦ HARTREE-FOCK METHOD ♦ MOLECULES ♦ POTENTIAL ENERGY ♦ RESONANCE ♦ SELF-CONSISTENT FIELD ♦ SURFACES ♦ WAVE FUNCTIONS
Abstract This work describes the implementation and applications of non-Hermitian self-consistent field (NH-SCF) theory with complex basis functions for the ab initio computation of positions and widths of shape resonances in molecules. We utilize both the restricted open-shell and the previously unexplored spin-unrestricted variants to compute Siegert energies of several anionic shape resonances in small diatomic and polyatomic molecules including carbon tetrafluoride which has been the subject of several recent experimental studies. The computation of general molecular properties from a non-Hermitian wavefunction is discussed, and a density-based analysis is applied to the {sup 2}B{sub 1} shape resonance in formaldehyde. Spin-unrestricted NH-SCF is used to compute a complex potential energy surface for the carbon monoxide anion which correctly describes dissociation.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-08-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 7


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