Exploring ground-state and ionization potentials of the H₂CO⋯HNO dimers

Area of Science:

• Computational Chemistry
• Molecular Interactions
• Quantum Chemistry

Background:

• The H₂CO⋯HNO dimer is a molecular complex of interest.
• Understanding its structural and electronic properties is crucial for further research.

Purpose of the Study:

• To investigate the ground-state structures and ionization potentials (IPs) of the H₂CO⋯HNO dimer.
• To identify the most stable conformation and determine its electronic properties.

Main Methods:

• Utilized coupled-cluster with single, double, and perturbative triple excitations (CCSD(T)) for structural analysis.
• Employed equation-of-motion ionization potential coupled-cluster with single and double excitations (EOMIP-CCSD) for IP calculations.
• Applied large correlation consistent basis sets and extrapolation to the complete basis set limit.

Main Results:

• Identified six distinct conformations of the H₂CO⋯HNO dimer.
• Conformation III exhibited the strongest hydrogen bonding (NH⋯O distance of 2.016 Å) and was the most stable.
• Calculated twelve lowest-lying IPs for all conformations, with the first IP of conformation III being 10.46 eV.

Conclusions:

• The calculated IPs provide valuable data for experimental interpretation.
• The findings are expected to stimulate further theoretical and experimental studies on H₂CO⋯HNO dimers.