Highly Accurate Spectroscopic Parameters from Ab Initio Calculations

The Interstellar Molecules l-C3H+ and C4

Christopher J. Stein (Autor)

Buch | Softcover

XIV, 63 Seiten

2016 | 1st ed. 2016
Springer Fachmedien Wiesbaden GmbH (Verlag)
978-3-658-14829-4 (ISBN)

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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.

Christopher J. Stein is currently pursuing his PhD degree at the Theoretical Chemistry group of Prof. Dr. Markus Reiher at ETH Zurich. His research is focused on the development of new wave function methods and the automation of quantum-chemical multi-reference calculations.

Previous Experimental and Theoretical Results for l-C3H+ and C4.- Theoretical Methods.- Results for l-C3H+.- Results for C4 in its X3Sigmag-Ground State.

Erscheinungsdatum	08.10.2016
Reihe/Serie	BestMasters
Zusatzinfo	XIV, 63 p. 24 illus.
Verlagsort	Wiesbaden
Sprache	englisch
Maße	148 x 210 mm
Themenwelt	Mathematik / Informatik ► Informatik
	Mathematik / Informatik ► Mathematik ► Angewandte Mathematik
	Naturwissenschaften ► Chemie ► Physikalische Chemie
Schlagworte	Astrochemistry • Chemistry and Materials Science • Computer Applications in Chemistry • Electronic Structure Calculations • Math. Applications in Chemistry • Physical Chemistry • Potential energy surfaces • Resonances • vibrational perturbation theory
ISBN-10	3-658-14829-2 / 3658148292
ISBN-13	978-3-658-14829-4 / 9783658148294
Zustand	Neuware