Perturbations in vibrational diatomic spectra: factorization of the molecular wave function

Area of Science:

• Quantum Chemistry
• Molecular Physics
• Spectroscopy

Background:

• Coupling between electronic states in diatomic molecules can cause irregular vibrational energy patterns.
• The N2 molecule exhibits homogeneous coupling between its b' and c' electronic states, both of (1)Σu (+) symmetry.

Purpose of the Study:

• To investigate the possibility of representing the wave function as a single product, even with coupled electronic states.
• To apply this single-product representation to analyze perturbations in the N2 molecule.

Main Methods:

• Utilizing a theoretical framework where the wave function is a single product of electronic and nuclear factors.
• Parametrically defining the electronic factor with respect to nuclear positions.

Main Results:

• Demonstrates the feasibility of a single-product wave function representation for coupled electronic states.
• Successfully applies the method to study perturbations in the N2 molecule's electronic states.

Conclusions:

• The single-product wave function approach offers a simplified yet accurate description of coupled electronic states.
• This method provides a new perspective on understanding molecular perturbations and vibrational energy behavior.