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Geometric and electronic structure of ground and excited states of groupVA diatomics. A theoretical LCGTO-MP-LSD study

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

LCGTO-MP-LSD calculation was performed for the ground and several low-lying excited states of homo- (N2, P2, As2, and Sb2) and hetero-nuclear (PN, AsN, AsP, AsSb, SbN, and SbP) groupVA diatomics. For all the systems the ground state is found to be1Σ+. For N2 and P2, the1Σ + g ground state is followed by the3Σ + u ,3Π g ,3Δ u ,1Π g , and1Δ u low-lying exited states while for As2 the order is found to be3Σ + u ,3Δ u ,3Π g ,1Δ u ,1Π g . Finally for Sb2 the relative stability of excited states is3Σ + u ,3Δ u ,1Δ u ,3Π g ,1Π g . For the hetero-nuclear diatomics the1Σ+ ground state is, in the case of PN, AsN, AsP, SbN, and SbP, followed by the3Σ+,3Δ,3Π,1Π and1Δ low-lying excited states while for the AsSb diatomic an inversion of stability of the two last singlets occurs. The calculated spectroscopic parameters (Re, ωe, andDe) are in good agreement with all the available experimental results while, theTe values are overestimated by about 0.5 eV. Mulliken population analysis shows that both homo- and hetero-nuclear groupVA diatomics are essentially triple bonded systems.

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  1. Dipartimento di Chimica, Università della Calabria, I-87030, Arcavacata di Rende (CS), Italy

    M. Toscano & N. Russo

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  1. M. Toscano
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  2. N. Russo
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Toscano, M., Russo, N. Geometric and electronic structure of ground and excited states of groupVA diatomics. A theoretical LCGTO-MP-LSD study. Z Phys D - Atoms, Molecules and Clusters 22, 683–692 (1992). https://doi.org/10.1007/BF01437249

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  • DOI: https://doi.org/10.1007/BF01437249

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