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Bauschlicher, Charles W.; Schwenke, David W., E-mail: Charles.W.Bauschlicher@nasa.gov2017
AbstractAbstract
[en] Highlights: • MRCI potentials and transition moments are computed. • Lifetime of B state in excellent agreement with two of the three experiment. • Lifetime of the d state is in good agreement with experiment. • Lifetime of the D state is longer than experiment. The low-lying singlet and triplet states of MgO have been studied using a SA-CASCF/IC-MRCI approach using the aug-cc-pV5Z basis set. The spectroscopic constants (, and ) are in good agreement with the available experimental data. The computed lifetime for the B state is in excellent agreement with two of the three experimental results. The d state lifetime is in good agreement with experiment, while the computed D state lifetime is about twice as long as experiment.
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S0009261416308703; Available from http://dx.doi.org/10.1016/j.cplett.2016.11.003; Published by Elsevier B.V.; Country of input: International Atomic Energy Agency (IAEA)
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