The Renner effect in triatomic molecules with application to CH+, MgNC and NH2

Area of Science:

• Quantum Chemistry
• Molecular Spectroscopy
• Computational Physics

Background:

• The Renner effect significantly impacts molecular electronic states that are degenerate at linear nuclear configurations.
• Spin-orbit coupling also plays a crucial role in the rovibronic energies of molecules.
• Accurate simulation of molecular spectra requires precise theoretical methods.

Purpose of the Study:

• To develop a computational procedure for calculating rovibronic energies of triatomic molecules with degenerate electronic states.
• To incorporate the Renner effect and spin-orbit coupling into the computational method.
• To enable the simulation of absorption and emission spectra by calculating spectral line intensities.

Main Methods:

• Utilized the variational method for calculating rovibronic energies.
• Developed a computational program to include Renner and spin-orbit coupling effects.
• Calculated overall bending probability density functions (f(ρ)) and individual Born-Oppenheimer state probability density functions (f+(ρ), f-(ρ)).
• Related Boltzmann-averaged bending probability distribution functions (F(ρ)) to Coulomb Explosion Imaging (CEI) experimental results.

Main Results:

• Successfully developed a computational procedure for rovibronic energy calculations.
• Enabled the simulation of molecular absorption and emission spectra.
• Introduced and calculated probability density functions to analyze molecular eigenfunctions.
• Applied the method to astrophysically relevant molecules: CH2+, MgNC, and NH2.

Conclusions:

• The developed computational method accurately calculates rovibronic energies and simulates spectra for molecules exhibiting the Renner effect.
• The probability density functions provide insights into the nature of molecular states and can be linked to experimental observations.
• The study provides valuable tools for investigating molecules of astrophysical significance.