A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺

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This article studies neodymium monofluoride dictation as a model of the Nd-F bond in NDFₓ.

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8 p.

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Schoendorff, George; South, Christopher & Wilson, Angela K. September 19, 2013.

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Description

This article studies neodymium monofluoride dictation as a model of the Nd-F bond in NDFₓ.

Physical Description

8 p.

Notes

Abstract: Neodymium monofluoride dication was studied as a model of the Nd–F bond in NdFx. Multiconfigurational self-consistent field (MCSCF) and second order multireference quasi-degenerate perturbation theory (MCQDPT2) methods were used with a variety of active spaces to elucidate the roles of the Nd 4f, 5d, and 6s orbitals. Spin–orbit coupling calculations were performed at the SO-MCQDPT2 level, and potential energy curves were obtained for the four lowest energy quartet states as well as for the four lowest doublet states and the lowest sextet state. Inclusion of spin–orbit coupling splits these states into 30 levels. Equilibrium bond lengths, dissociation energies, transition energies, and crossing points were determined.

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  • Journal of Physical Chemistry A, 2013. Washington, DC.: American Chemical Society

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Publication Information

  • Publication Title: Journal of Physical Chemistry A
  • Volume: 117
  • Pages: 1-8
  • Peer Reviewed: Yes

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UNT Scholarly Works

Materials from the UNT community's research, creative, and scholarly activities and UNT's Open Access Repository. Access to some items in this collection may be restricted.

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  • May 10, 2013

Accepted Date

  • August 19, 2013

Creation Date

  • September 19, 2013

Added to The UNT Digital Library

  • Aug. 29, 2017, 9:38 a.m.

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Schoendorff, George; South, Christopher & Wilson, Angela K. A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺, article, September 19, 2013; Washington, DC. (digital.library.unt.edu/ark:/67531/metadc991016/: accessed November 20, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.