A Density Functional Study of Structures and Vibrations of Ta3O and Ta3O

in Computing Letters
No Access
Get Access to Full Text

Have an Access Token?



Enter your access token to activate and access content online.

Please login and go to your personal user account to enter your access token.



Help

Have Institutional Access?



Access content through your institution. Any other coaching guidance?



Connect

Density functional calculations of neutral and anionic tantalum trimer monoxide are presented. The calculations were performed employing scalar quasi–relativistic effective core potentials. Different isomers of Ta3O and Ta3O- were studied in order to determinethe ground state structures. For both systems a planar C2vstructure with an edge-boundoxygen atom was found as ground state. Equilibrium structure parameters, harmonic frequencies, adiabatic electron affinity and Kohn-Sham orbital diagrams are reported. The calculated values are in good agreement with the available experimental data obtained from negative ion photoelectron spectroscopy. The correlation diagram between the neutral and anionic Ta3O shows that, in agreement with the experimental prediction, the extra electron in the anionic system occupies a nonbonding orbital.

A Density Functional Study of Structures and Vibrations of Ta3O and Ta3O

in Computing Letters

Information

Content Metrics

Content Metrics

All Time Past Year Past 30 Days
Abstract Views 0 0 0
Full Text Views 1 1 1
PDF Downloads 1 1 1
EPUB Downloads 0 0 0