Vibrational spectroscopic studies of guanidinium hydrogenselenate C(NH2)3.HSeO4

C.Y. PANICKERı*, H.T. VARGHESE², S. MARY Y³, B. HARIKUMAR4, G.K. KUMAR5, K. RAJU³ and P.S.A. DEVI6

ıDepartment of Physics, TKM College of Arts and Science, Kollam - 69 1005 (India). ²Department of Physics, Fatima Mata National College, Kollam - 691 001 (India). ³Department of Physics, Univeristy College, Thiruvananthapuram (India). 4Department of Chemistry, TKM College of Arts and Science, Kollam - 691 005 (India). 5Department of Physics, College of Engineering, Thiruvananthapuram (India). 6Department of Physics, S.N.College, Chempazhanthy, Thiruvananthapuram (India).

Received on November 15, 2009 and accepted on December 20, 2009

ABSTRACT

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.

Keywords : Guanidinium hydrogenselenate, HF, DFT calculations, hyperpolarizability.