V2I10P16

Nonlinear Optical Properties of Formaldehyde: A Density Functional Theory Investigation

Vinayak Deshmukh^1*

Abstract

Nonlinear optical (NLO) materials are critical for photonic technologies, and small organic molecules like formaldehyde can provide insights into fundamental structure-property relationships. In this study, we investigate the NLO properties of formaldehyde using Density Functional Theory (DFT) at the B3LYP/6-311++G(d,p) level. Key parameters such as dipole moment, polarizability, and first hyperpolarizability (β) are computed to assess its suitability for NLO applications. The optimized molecular geometry reveals significant electron delocalization, contributing to a moderate β value of 3.45 × 10⁻³⁰ esu, indicating weak but measurable NLO activity. Frontier Molecular Orbital (FMO) analysis shows a HOMO-LUMO gap of 9.23 eV, reflecting molecular stability and low polarizability. The results provide a theoretical foundation for exploring formaldehyde derivatives with enhanced NLO properties and underscore the effectiveness of DFT in predicting NLO behavior in small molecules.

Keywords:

Formaldehyde; Nonlinear Optics, Density Functional Theory; Hyperpolarizability; Molecular Modeling