eng Oriental Scientific Publishing Company Material Science Research India 0973-3469 2010-03-16 7 1 239 243 2306 article Vibrational Spectroscopic Study of Glycine Molecule C. Yohannan Panicker 1 Hema Tresa Varghese 2 Sheena Mary Y 3 G. Krishnakumar 4 B. Harikumar 5 K. Raju 3 Department of Physics, TKM College of Arts and Science, Kollam - 691 005, India. Department of Physics, Fatima Mata National College, Kollam - 691 001, India. Department of Physics, Univeristy College, Thiruvananthapuram, India. Department of Physics, College of Engineering, Thiruvananthapuram, India. Department of Chemistry, TKM College of Arts and Science, Kollam - 691 005, India. Department of Physics, S.N.College, Chempazhanthy, Thiruvananthapuram, India.

The vibrational wavenumbers of glycine molecule 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 glycine molecule is an attractive object for future studies of non linear optics. The calculated wavenumbers and geometrical parameters are in agreement with the reported experimental values.

 https://www.materialsciencejournal.org/vol7no1/vibrational-spectroscopic-study-of-glycine-molecule/ Glycine HF DFT calculations Hyperpolarizability