Bound and autoionizing potential energy curves in the CH molecule

Area of Science:

• Computational Chemistry
• Molecular Physics
• Quantum Mechanics

Background:

• Accurate computation of molecular potential energy curves is crucial for understanding chemical reactions and molecular spectroscopy.
• Existing methods may face challenges in efficiently handling complex multichannel interactions and autoionizing states.

Purpose of the Study:

• To present a novel computational method for determining bound state and autoionizing potential curves.
• To apply and validate this method using fixed-nuclei R-matrix data.
• To generate comprehensive potential curve datasets for the CH molecule.

Main Methods:

• Utilizing fixed-nuclei R-matrix data obtained from the Quantemol-N software.
• Implementing two multichannel quantum-defect theory (MQDT) approaches.
• Applying bound-state boundary conditions to closed-channel asymptotic solution matrices.
• Performing eigenphase shift analysis to identify resonance positions.

Main Results:

• Successful computation of bound state and autoionizing potential curves for the CH molecule.
• Generation of dense potential-curve datasets.
• Data presented in graphical and supplementary tabular formats.

Conclusions:

• The presented MQDT-based method provides an effective means to compute molecular potential curves.
• The generated datasets for CH offer valuable resources for further theoretical and experimental studies.
• This approach facilitates detailed analysis of molecular resonances and bound states.