A density functional study of the internal rotation in the quadruply bonded Mo₂Cl₄(PH₃)₄ complex

Keyphrases

• Internal Rotation 100%
• Density Functional Study 100%
• Geometry Optimization 66%
• Singlet State 66%
• Triplet 33%
• Electronic States 33%
• Symmetry Breaking 33%
• Complete Active Space Self-consistent Field (CASSCF) 33%
• DFT Calculations 33%
• Singlet 33%
• Geometrical Changes 33%
• Triplet State 33%
• Three-state 33%
• Triplet Energy 33%
• B3LYP Functional 33%
• Singlet-triplet Splitting 33%
• Rotational Angle 33%
• Energy Separation 33%
• Structural Correlations 33%

Chemistry

• Internal Rotation 100%
• Singlet State 66%
• Electronic State 33%
• Triplet State 33%
• DFT-B3LYP Calculation 33%
• CASSCF Calculation 33%
• Density Functional Theory 33%