eng Oriental Scientific Publishing Company Material Science Research India 0973-3469 2010-03-16 7 1 315 318 2348 article Computational Study of 3-Pyridine Carboxaldehyde Sheena Mary Y 1 P. S. Amala Devi 2 Manikantan Nair 1 P. Geetha 3 Hema Tresa Varghese 4 C. Yohannan Panicker 5 Department of Physics, Univeristy College, Thiruvananthapuram, India. Department of Physics, S.N.College, Chempazhanthy, Thiruvananthapuram, India. Department of Physics, Govt. Arts and Science College, Calicut, Kerala, India. Department of Physics, Fatima Mata National College, Kollam - 691 001, India. Department of Physics, TKM College of Arts and Science, Kollam - 691 005, India.

The vibrational wavenumbers of 3-pyridine carboxaldehyde were calculated using Gaussian03 software package at different levels and the fundamental modes are assigned. The predicted infrared and Raman activities are reported. The first hyperpolarizability is calculated and the title compound is an attractive object for future studies of non linear optics. The calculated wavenumbers are in agreement with the reported experimental values.

 https://www.materialsciencejournal.org/vol7no1/computational-study-of-3-pyridine-carboxaldehyde/ HF DFT calculations Hyperpolarizability