Ab initio study of HZnF

Area of Science:

• Quantum Chemistry
• Molecular Spectroscopy
• Computational Physics

Background:

• Accurate theoretical models are crucial for understanding molecular properties.
• HZnCl exhibits a complex vibration-rotation spectrum, necessitating comparative studies.

Purpose of the Study:

• To perform an accurate determination of the electronic structure and rovibrational spectroscopy for the HZnF ground state.
• To compare the HZnF system with the related HZnCl system.

Main Methods:

• Highly correlated ab initio calculations were employed.
• Effective core pseudopotentials and aug-cc-pVQZ basis sets were utilized.
• Multireference configuration interaction (MRCI) level of theory with Davidson correction was applied.

Main Results:

• A three-dimensional potential energy surface for the HZnF ground state was calculated.
• Rovibrational energy levels were obtained variationally.
• The H-ZnF bond nature was found to be similar to H-ZnCl, based on bond lengths, harmonic frequencies, and dissociation energies.

Conclusions:

• The electronic structure and rovibrational spectroscopy of HZnF were accurately characterized.
• The study provides insights into the chemical bonding and spectral characteristics of HZnF and related systems.
• Ab initio studies of ZnH and ZnH(+) electronic states were also presented.