eng Oriental Scientific Publishing Company Material Science Research India 0973-3469 2010-03-16 7 1 289 293 2333 article Vibrational Spectroscopic Studies of Guanidinium Hydrogenselenate C(NH2)3.Hseo4 C. Yohannan Panicker 1 Hema Tresa Varghese 2 Sheena Mary Y 3 B. Harikumar 4 G. Krishnakumar 5 K. Raju 3 Department of Physics, TKM College of Arts and Science, Kollam - 69 1005, India. Department of Physics, Fatima Mata National College, Kollam - 691 001, India. Department of Physics, Univeristy College, Thiruvananthapuram, India. Department of Chemistry, TKM College of Arts and Science, Kollam - 691 005, India. Department of Physics, College of Engineering, Thiruvananthapuram, India. Department of Physics, S.N.College, Chempazhanthy, Thiruvananthapuram, India.

The vibrational wavenumbers of guanidinium hydrogenselenate 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 guanidinium hydrogenselenate 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-studies-of-guanidinium-hydrogenselenate-cnh23-hseo4/ Guanidinium hydrogenselenate HF DFT calculations Hyperpolarizability