Highly Accurate Spectroscopic Parameters from Ab Initio Calculations

1. Front Matter

   Pages i-xiv

   PDF

2. Introduction

   • Christopher J. Stein

   Pages 1-5

3. Theoretical methods

   • Christopher J. Stein

   Pages 7-17

4. Results for l-C3H+

   • Christopher J. Stein

   Pages 19-29

5. Results for C4 in its \( X^{3} \sum_{g}^{ - } \)ground state

   • Christopher J. Stein

   Pages 31-43

6. Back Matter

   Pages 45-63

   PDF

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.

• electronic structure calculations
• potential energy surfaces
• vibrational perturbation theory
• resonances
• astrochemistry

• Zurich, Switzerland

  Christopher J. Stein

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.

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