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

George Schoendorff | Zendy; Christopher South | Zendy; Angela K. Wilson | Zendy

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

Author(s) -

George Schoendorff,

Christopher South,

Angela K. Wilson

Publication year - 2013

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/jp404654d

Subject(s) - chemistry , dication , atomic physics , excited state , complete active space , potential energy , bond dissociation energy , dissociation (chemistry) , ground state , atomic orbital , bond length , multireference configuration interaction , neodymium , degenerate energy levels , configuration interaction , ion , computational chemistry , basis set , physics , crystallography , electron , density functional theory , quantum mechanics , laser , organic chemistry , crystal structure

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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