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Highly Accurate Spectroscopic Parameters from Ab Initio Calculations by Christopher J. Stein
Highly Accurate Spectroscopic Parameters from Ab Initio Calculations by Christopher J. Stein
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Highly Accurate Spectroscopic Parameters from Ab Initio Calculations

The Interstellar Molecules l-C3H+ and C4
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Description

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.

Author Biography:

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.
Release date Australia
August 3rd, 2016
Audience
  • Professional & Vocational
Edition
1st ed. 2016
Illustrations
24 Illustrations, black and white; XIV, 63 p. 24 illus.
Pages
63
Dimensions
148x210x4
ISBN-13
9783658148294
Product ID
25539982

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