The Ã2E′′ state of NO3: New vibronic calculations

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https://hdl.handle.net/2142/100615

Title: The Ã2E′′ state of NO3: New vibronic calculations
Author(s): Stanton, John F.
Contributor(s): Changala, Bryan
Issue Date: 2018-06-18
Keyword(s): Mini-symposium: New Ways of Understanding Molecular Spectra
Abstract: The first excited electronic state of the NO3 radical is a dark state just less than 1 eV above the ground state, and its vibronic features have been observed optically by the Hirota, Okumura and Miller groups. In addition, it has been directly accessed by the Neumark group via photodetachment of the nitrate anion. This 2E00 state represents a case where the Jahn-Teller effect is neither weak enough to be treated with low-order (linear or quadratic) models nor is it profoundly distorted to the degree that it can be accurately represented by a quasistatic lower-symmetry geometry. While efforts to treat this state with polynomial Jahn-Teller model Hamiltonians have been carried out, none of these can really be regarded as being quantitatively successful. In this work, we use newly available methodology to treat this electronic state with a semi-global potential based on permutationally invariant polynomials and report results of the corresponding energy levels and simulated photodetachment spectrum.
Publisher: International Symposium on Molecular Spectroscopy
Type of Resource: text
Language: eng
Permalink: http://hdl.handle.net/2142/100615
DOI: 10.15278/isms.2018.MH05