Ab initio geometries, electronic structures of MgB₂ molecule

Keyphrases

• Electronic Structure 100%
• MgB2 100%
• Two-state 100%
• Equilibrium Geometry 100%
• Cc-pVTZ 100%
• Computational Results 50%
• Total Energy 50%
• Bond Dissociation Energy 50%
• Geometric Properties 50%
• Bond Length 50%
• Vibrational Properties 50%
• Electron Correlation Effects 50%
• Ab Initio Methods 50%
• Triplet State 50%
• T-shaped 50%
• CCSD(T) 50%
• Harmonic Vibrational Frequencies 50%
• Singlet State 50%
• Dissociation Channel 50%
• QCISD 50%

Chemistry

• Electronic State 100%
• Ground State 100%
• Dissociation Energy 25%
• Bond Length 25%
• Vibrational Frequency 25%
• Calculation Method 25%
• Triplet State 25%
• Electron Correlation 25%
• CCSD 25%
• Singlet State 25%
• Point Group C2v 25%
• QCISD 25%