Ab initio studies of Infrared Spectra of Ammonia

Joe Doea*, John Smithb**, and Jean Hallc***

a
Department of Chemistry and Biochemistry, bDepartment of Chemical Engineering, and
c
Department of physics, Lamar University, Beaumont TX

Abstract

The study of infrared spectra of ammonia (NH3) is proposed with the goal of predicting
fundamental vibration modes of NH3 using Spartan computational chemistry package at
different computational methods (MP2, B3LYP, and EDF2) and basis sets (6-31G*and 6-
311+G**). The predicted infrared spectra and vibrational modes will then be compared
to the available experimental data of NH3.

Members of our team will equally contribute as the following:

* will perform MP2/6-31G*/6-311+G**
** will perform B3LYP/6-31G*/6-311+G**
*** will perform EDF2/6-31G*/6-311+G**