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Fundamentals of Quantum Chemistry. Molecular Spectroscopy and Modern Electronic Structure Computations von Mueller, Michael (eBook)

  • Verlag: Springer, Berlin
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Fundamentals of Quantum Chemistry. Molecular Spectroscopy and Modern Electronic Structure Computations

This text is designed as a practical introduction to quantum chemistry. Quantum chemistry is applied to explain and predict molecular spectroscopy and the electronic structure of atoms and molecules. In addition, the text provides a practical guide to using molecular mechanics and electronic structure computations including ab initio, semi-empirical, and density functional methods. The use of electronic structure computations is a relevent subject as its applications in both theoretical and experimental chemical research are increasingly prevalent.

The chemistry student's interest should be established early on in the text where quantum mechanics is developed by applying it to molecular spectroscopy. Questions throughout the text labelled as "chemical connection" and "points of further understanding" focus on conceptual understanding and consequences of quantum mechanics. These questions can be used as a basis for classroom discussion, which may encourage co-operative learning techniques.


    Format: PDF
    Kopierschutz: AdobeDRM
    Seitenzahl: 280
    Sprache: Englisch
    ISBN: 9780306475665
    Verlag: Springer, Berlin
    Größe: 18903 kBytes
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Fundamentals of Quantum Chemistry. Molecular Spectroscopy and Modern Electronic Structure Computations

Chapter 6
Vibrational/Rotational Spectroscopy of Diatomic Molecules (p. 113-114)
This chapter focuses on applying the fundamentals of quantum mechanics developed in the previous chapters to interpreting the vibrational and rotational transitions that occur within diatomic molecules in infrared spectroscopy. Analysis of an infrared spectrum of a diatomic molecule results in structural information about the molecule and the energy differences between the molecule's vibrational and rotational eigenstates.
Molecular spectroscopy is a means of probing molecules and most often involves the absorption of electromagnetic radiation. The absorbed electromagnetic radiation results in transitions between eigenstates of a molecule. The type of eigenstates involved in a transition depends on the energy of the radiation absorbed. Figure 6-1 shows an electromagnetic spectrum along with the relative energies, wavelengths, and frequencies associated with each type of radiation. Absorbed ultraviolet and visible radiation generally results in transitions amongst electronic eigenstates. Absorbed infrared radiation results in changes in vibrational and rotational eigenstates. Absorbed microwave radiation results in changes in rotational eigenstates.
The specific wavelengths of radiation that are absorbed in each region of the electromagnetic spectrum depend on the energy difference between the eigenstates of a molecule. As an example, a diatomic molecule with a "stiff" bond will absorb at a higher energy photon (shorter wavelength) than another diatomic molecule with a less "stiff" bond.
The absorbed radiation in a spectrum provides information on the energy differences amongst various eigenstates of a molecule; however, it does not provide any information on the actual eigenstates involved in the transitions. Quantum mechanics is needed in order to analyze a spectrum in terms of assigning an absorption in a spectrum to a specific transition in eigenstates of a molecule. The energy of a photon of electromagnetic radiation is inversely proportional to its wavelength

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