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A theoretical study of the MgNC/MgCN isomerization in the electronic ground state

✍ Scribed by Ota Bludský; Vladimı́r Špirko; Tina Erica Odaka; Per Jensen; Tsuneo Hirano

Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
235 KB
Volume
695-696
Category
Article
ISSN
0022-2860

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✦ Synopsis

This paper reports the first theoretical treatment of the MgNC $ MgCN isomerization in the X2 S þ electronic ground state. Based on ab initio data, a global potential energy surface encompassing the MgNC and MgCN minima (which both correspond to linear geometries) has been constructed, and this surface has been used, together with global dipole moment surfaces, for calculating 24 MgNC/ 24 MgCN rotationvibration energies and transition moments for states up to about 2150 cm 21 above the vibrational ground state of 24 MgNC. The vibrational ground state of 24 MgCN is found to be 651 cm 21 above that of 24 MgNC. The first delocalized state occurs at 2111.9 cm 21 . The prospect of implementing the successive stimulated Raman adiabatic passage (STIRAP) method for optically controlling the MgNC $ MgCN isomerization is discussed.

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