Electronic states of PN obtained by configuration-interaction studies |
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Authors: | F Grein |
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Institution: | Department of Chemistry, University of New Brunswick, Fredericton N.B., Canada E3B 6E2 |
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Abstract: | Potential curves were calculated for eighteen low-lying doublet and quartet states of PN+, using configuration-interaction methods and double-zeta plus polarization and diffuse basis sets. Spectroscopic constants were evaluated for fourteen stable states. The X 2Σ+ ground state lies very close to A 2Π (0.34 eV calculated). The 2 2Σ+ state has two shallow minima of similar energy, being due to σ* → σ at smaller R, and π → π* at larger R. For N2+, σ* → σ is much lower in energy than π → π*, whereas the opposite situation applies to P2+. |
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