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The electronic structure of vanadium carbide, VC
Apostolos Kalemos1, Thom H Dunning, Aristides Mavridis
1Joint Institute for Computational Sciences, Oak Ridge National Laboratory, University of Tennessee, Oak Ridge, Tennessee 37831, USA.
The Journal of Chemical Physics
|July 23, 2005
Summary
This study explored 29 states of the Vanadium-Carbon (VC) molecule using advanced computational methods. The research found strongly bound states and significant charge transfer, with the ground state showing good agreement with experimental binding energy.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Molecular Physics
Background:
- The Vanadium-Carbon (VC) molecule is of interest due to its electronic properties.
- Understanding the electronic states of diatomic molecules is crucial for various chemical and physical applications.
Purpose of the Study:
- To computationally explore the electronic states of the VC molecule.
- To characterize the ground and excited states of VC arising from ground-state atoms V(4s23d3;4F) and C(2s2 2p2;3P).
Main Methods:
- Utilized multireference computational methods.
- Employed large atomic natural orbital basis sets for high accuracy.
- Investigated an energy range of 2.4 eV.
Main Results:
- Identified and characterized 29 out of 36 possible electronic states.
- The ground state was determined to have 2Delta symmetry.
- The first two excited states (4Delta and 2Sigma+) were found at 4.2 and 7.0 kcal/mol above the ground state.
- Observed significant charge transfer from Vanadium to Carbon in all examined states.
- Estimated the binding energy of the ground state X 2Delta to be 95.3 kcal/mol, closely matching experimental data.
Conclusions:
- The explored electronic states of the VC molecule are relatively strongly bound.
- The computational findings for the ground state binding energy align well with experimental observations.
- Significant charge transfer is a key characteristic of the VC electronic structure.