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Highly Accurate Spectroscopic Parameters from Ab Initio Calculations

The Interstellar Molecules l-C3H+ and C4

  • Book
  • © 2016

Overview

Authors:
  1. Christopher J. Stein

    1. Zurich, Switzerland

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  • Study in Theoretical Chemistry, Spectroscopy and Astrochemistry
  • Includes supplementary material: sn.pub/extras

Part of the book series: BestMasters (BEST)

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Table of contents (4 chapters)

  1. Front Matter

    Pages i-xiv
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  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
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Keywords

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.

Authors and Affiliations

  • Zurich, Switzerland

    Christopher J. Stein

About 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.

Bibliographic Information

  • Book Title: Highly Accurate Spectroscopic Parameters from Ab Initio Calculations

  • Book Subtitle: The Interstellar Molecules l-C3H+ and C4

  • Authors: Christopher J. Stein

  • Series Title: BestMasters

  • DOI: https://doi.org/10.1007/978-3-658-14830-0

  • Publisher: Springer Spektrum Wiesbaden

  • eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)

  • Copyright Information: The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Fachmedien Wiesbaden GmbH, part of Springer Nature 2016

  • Softcover ISBN: 978-3-658-14829-4Published: 03 August 2016

  • eBook ISBN: 978-3-658-14830-0Published: 25 July 2016

  • Series ISSN: 2625-3577

  • Series E-ISSN: 2625-3615

  • Edition Number: 1

  • Number of Pages: XIV, 63

  • Number of Illustrations: 24 b/w illustrations

  • Topics: Computer Applications in Chemistry, Physical Chemistry, Math. Applications in Chemistry

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