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Theoretical Spectroscopy on Small Molecules: Ab initio Investigations of Vibronic Structure, Spin-Orbit Splittings and Magnetic Hyperfine Effects in the Electronic Spectra of Triatomic Molecules

  • Chapter
Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

Part of the book series: Understanding Chemical Reactivity ((UCRE,volume 13))

Abstract

In the last decade a number of reviews have been published reporting on progress in ab initio quantum mechanical calculations of molecular structure and spectralet us mention a few of them: ‘Third age of quantum chemistry’ by G. Richards [1], ‘Theoretical chemistry comes alive: Full partner with experiment’ by W. A. Goddard HI [2], ‘Methylene: A paradigm for computational quantum chemistry’ by H.F. Schaefer III [3], ‘Accurate quantum chemical calculations’ by Bauschlicher, Langhoff and Taylor [4] and ‘Quantum mechanical calculations to chemical accuracy’ by Bauschlicher and Langhoff [5]. All of these document by a number of examples that the numerical accuracy of quantum mechanical calculations on small molecules has reached such a level that it can compete with high-resolution spectroscopy and that the results of these computations allow in many instances a more reliable determination of various molecular parameters than the corresponding experimental findings do. For a pictorial illustration of this matter the reader is referred to the paper by Schaefer [3] in which the struggles, mistakes and successes of both, experimentalists and theoreticians, in trying to resolve the structure of methylene in its two lowest-lying electronic states are described. With the increase in accuracy theoretical chemistry has retained its inherent advantages such as universality (i.e. every molecule can be computed in each of its states independently of the energetic location and regardless of the symmetry of the state, the stability or particular properties which can make its experimental study difficult or even prohibitive) and the ability to give explanation also for mechanisms often hidden by the complicated structure of spectra observed.

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  1. Institut für physikalische und theoretische Chemie, Universität Bonn, Wegelerstr. 12, 53115, Bonn, Federal Republic of Germany

    M. Perić, B. Engels & S. D. Peyerimhoff

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  1. M. Perić
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  2. B. Engels
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  1. NASA Ames Research Center, Moffett Field, California, USA

    Stephen R. Langhoff

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Perić, M., Engels, B., Peyerimhoff, S.D. (1995). Theoretical Spectroscopy on Small Molecules: Ab initio Investigations of Vibronic Structure, Spin-Orbit Splittings and Magnetic Hyperfine Effects in the Electronic Spectra of Triatomic Molecules. In: Langhoff, S.R. (eds) Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Understanding Chemical Reactivity, vol 13. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0193-6_7

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