Ab initio calculations on the X̃¹A′ and ùA″1 states of HPO and Franck-Condon simulation of the single vibronic level emission spectra of HPO and DPO

Keyphrases

• Emission Spectrum 100%
• Ab Initio Calculations 100%
• Franck-Condon Simulation 100%
• Vibronic Levels 100%
• CCSD(T) 66%
• Complete Active Space Self-consistent Field (CASSCF) 66%
• Electronic States 66%
• Franck-Condon Factors 66%
• Bond Angle 33%
• Derived Geometry 33%
• Minimum Energy 33%
• Vibrational Modes 33%
• Geometrical Parameters 33%
• Vibrational Structure 33%
• Wave Energy 33%
• Valence 33%
• Two-state 33%
• Electronic Spectra 33%
• Configuration Interaction 33%
• Duschinsky Rotation 33%
• Anharmonicity 33%
• Potential Energy Function 33%
• Electronic Energy 33%
• Quintuple 33%
• Core Correlation 33%
• Coupled Cluster 33%
• Correlation Consistent 33%
• Perturbative Triples 33%
• Multireference 33%
• High-resolution Spectra 33%
• Rotational Analysis 33%
• Extrapolation to the Complete Basis Set Limit 33%
• Rotational Constants 33%
• Vibrational Wave Functions 33%
• Triple Excitation 33%

Chemistry

• Ab Initio Calculation 100%
• Vibronic Level 100%
• Emission Spectra 100%
• Electronic State 66%
• Multireference Configuration Interaction 66%
• CASSCF Calculation 66%
• Potential Energy Function 33%
• Anharmonicity 33%
• Wave Function 33%
• Coupled Cluster 33%
• Rotational Constant 33%
• Configuration Interaction 33%
• Bond Angle 33%