Ab Initio Calculation For The Spin-orbit Splittings Of The Nitrate Radical (no3)

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https://hdl.handle.net/2142/51026

Title: Ab Initio Calculation For The Spin-orbit Splittings Of The Nitrate Radical (no3)
Author(s): Stanton, John F.
Contributor(s): Cheng, Lan
Issue Date: 2014-06-16
Keyword(s): Radicals
Abstract: In this work we present a quantum-chemical calculation of the electronic spin-orbit splittings for the spatially degenerate low-lying E$^\prime$ and E$^{\prime\prime}$ states of the nitrate radical (NO$_3$). The calculation is based on a degenerate perturbation theory using scalar-relativistic equation of motion ionization potential (EOMIP) coupled-cluster singles and doubles (CCSD) wave functions together with spin-orbit matrix elements constructed in the framework of exact two-component (X2C) theory. The computed SO splittings are discussed in view of recent experiments by Babu et al. for the B$^2$E$^\prime$ state and Miller et al. for the X$^2$A$_2^\prime$ state. Calculations of splittings based on vibronic, rather than simply electronic, wave functions are also discussed.
Publisher: International Symposium on Molecular Spectroscopy
Type of Resource: text
Language: English
Permalink: http://hdl.handle.net/2142/51026
DOI: https://doi.org/10.15278/isms.2014.MI16
Copyright and License Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/