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dc.creatorOdaka, Tina Ericaen_US
dc.creatorHirano, Tsuneoen_US
dc.creatorNagashima, Umpeien_US
dc.date.accessioned2006-06-15T19:17:01Z
dc.date.available2006-06-15T19:17:01Z
dc.date.issued1999en_US
dc.identifier1999-RD-06en_US
dc.identifier.urihttp://hdl.handle.net/1811/19343
dc.descriptionAuthor Institution: Department of Chemistry, Faculty of Science; National Institute of Materials and Chemical Research, 1-1 Higashien_US
dc.description.abstractMgNC 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.extent104495 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHE $^{2}\Pi$ ELECTRONIC EXCITED STATES OF MgNC AND MgCN, AND THEIR SPECTROSCOPIC CONSTANTSen_US
dc.typearticleen_US


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