Highly Accurate Spectroscopic Parameters from Ab Initio Calculations

Download or read book Highly Accurate Spectroscopic Parameters from Ab Initio Calculations written by Christopher J. Stein and published by Springer. This book was released on 2016-07-25 with total page 63 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both molecules are of interest to interstellar cloud chemistry and only scarce experimental information about their rovibrational properties is available. Christopher J. Stein recapitulates the basics of the computational methods applied and gives an in-depth description of the computer program developed for the rovibrational calculations.