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THE $^{2}\Pi$ ELECTRONIC EXCITED STATES OF MgNC AND MgCN, AND THEIR SPECTROSCOPIC CONSTANTS

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dc.creator Odaka, Tina Erica en_US
dc.creator Hirano, Tsuneo en_US
dc.creator Nagashima, Umpei en_US
dc.date.accessioned 2006-06-15T19:17:01Z
dc.date.available 2006-06-15T19:17:01Z
dc.date.issued 1999 en_US
dc.identifier 1999-RD-06 en_US
dc.identifier.uri http://hdl.handle.net/1811/19343
dc.description Author Institution: Department of Chemistry, Faculty of Science; National Institute of Materials and Chemical Research, 1-1 Higashi en_US
dc.description.abstract MgNC is the first Mg-bearing molecule in space identified by us through the cooperative studies between ab initio molecular orbital calculations and the laboratory microwave study. We have extended the ab initio molecular orbital study to the first excited state $^{2}II$ at the MR-SDCI/cc-p VTZ level of calculations. The vertical excitation energies of MgNC and MgCN, $^{2}\Pi - {^{2}}\Sigma$, are 26289 and $23631 cm^{-1}$, respectively. The $^{2}\Pi$ state equilibrium structures of MgNC and MgCN are found to be linear as are the case of their ground states. In contrast to the ground states, MgCN is more stable than MgNC by $2405 cm^{-1}$. We also calculated A' and A'' potential energy surfaces of the $^{2}\Pi$ state, and predicted spectroscopic constants therefrom. The calculated bending vibrational frequencies for the MgNC A' and A'' surfaces were 120 and $160 cm^{-1}$, respectively. en_US
dc.format.extent 104495 bytes
dc.format.mimetype image/jpeg
dc.language.iso English en_US
dc.title THE $^{2}\Pi$ ELECTRONIC EXCITED STATES OF MgNC AND MgCN, AND THEIR SPECTROSCOPIC CONSTANTS en_US
dc.type article en_US