Exploring Molecular Equilibrium Geometries in Static and Quantized Fields.

Area of Science:

• Computational Chemistry
• Quantum Mechanics
• Molecular Physics

Background:

• External electromagnetic fields are known to influence molecular structure and reactivity.
• Understanding these interactions is crucial for designing new materials and chemical processes.

Purpose of the Study:

• To investigate the effects of static and quantized electromagnetic fields on molecular equilibrium geometries.
• To analyze field-induced orientations of representative molecules using computational methods.

Main Methods:

• Derivation and implementation of analytical molecular gradients at the Hartree-Fock (HF) level.
• Application of HF calculations to model molecules including water, water dimer, and corannulene.
• Exploration of responses to static, quantized, and magnetic electromagnetic fields.

Main Results:

• Observed shifts in the equilibrium geometry of water under combined cavity and static electric fields.
• Identified a reduction in the inversion barrier of corannulene when exposed to quantized or magnetic fields.
• Determined the orthogonal orientation of water molecules in a dimer relative to quantized field components.

Conclusions:

• Electromagnetic fields significantly impact molecular equilibrium geometries and orientations.
• The study provides a theoretical framework for predicting field-molecule interactions.
• Findings offer insights into controlling molecular behavior with external fields.