Highly Accurate Spectroscopic Parameters from Ab Initio Calculations

The Interstellar Molecules l-C3H+ and C4

  • Christopher J. Stein

Part of the BestMasters book series (BEST)

Table of contents

  1. Front Matter
    Pages i-xiv
  2. Christopher J. Stein
    Pages 1-5
  3. Christopher J. Stein
    Pages 7-17
  4. Christopher J. Stein
    Pages 19-29
  5. Back Matter
    Pages 45-63

About this book


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.

  • Previous Experimental and Theoretical Results for l-C3H+ and C4
  • Theoretical Methods
  • Results for l-C3H+
  • Results for Cin its X3Σg-Ground State
Target Groups
Lecturers and Students of Theoretical Chemistry, Spectroscopy and Astrochemistry

The Author
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.


electronic structure calculations potential energy surfaces vibrational perturbation theory resonances astrochemistry

Authors and affiliations

  • Christopher J. Stein
    • 1
  1. 1.ZurichSwitzerland

Bibliographic information

Industry Sectors
Chemical Manufacturing