Highly Accurate Spectroscopic Parameters from Ab Initio Calculations E-Book

Christopher J. Stein

• Herausgeber: Springer Fachmedien Wiesbaden GmbH
• Kategorie: Wissenschaft und neue Technologien
• Serie: BestMasters
• Sprache: Englisch
• Veröffentlichungsjahr: 2016

Beschreibung

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.