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The Resource Theoretical Modeling of Vibrational Spectra in the Liquid Phase, by Martin Thomas, (electronic resource)

Theoretical Modeling of Vibrational Spectra in the Liquid Phase, by Martin Thomas, (electronic resource)

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Theoretical Modeling of Vibrational Spectra in the Liquid Phase
Title
Theoretical Modeling of Vibrational Spectra in the Liquid Phase
Statement of responsibility
by Martin Thomas
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Language
eng
Summary
This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data
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Literary form
non fiction
Series statement
Springer Theses, Recognizing Outstanding Ph.D. Research,
Theoretical Modeling of Vibrational Spectra in the Liquid Phase, by Martin Thomas, (electronic resource)
Label
Theoretical Modeling of Vibrational Spectra in the Liquid Phase, by Martin Thomas, (electronic resource)
Link
http://libproxy.rpi.edu/login?url=http://dx.doi.org/10.1007/978-3-319-49628-3
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Antecedent source
mixed
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
not applicable
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
Introduction -- Theoretical Background -- Methodological Developments -- Applications -- Conclusion and Outlook -- Computational Details -- Mathematical Derivations -- The Method of Imaginary Time Propagation
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https://contentcafe2.btol.com/ContentCafe/Jacket.aspx?Return=1&Type=S&Value=9783319496283&userID=ebsco-test&password=ebsco-test
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unknown
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{'f': 'http://opac.lib.rpi.edu/record=b4258401'}
Extent
XXXIV, 184 p. 65 illus., 28 illus. in color.
File format
multiple file formats
Form of item
electronic
Isbn
9783319496283
Level of compression
uncompressed
Media category
computer
Media MARC source
rdamedia
Media type code
c
Other physical details
online resource.
Quality assurance targets
absent
Reformatting quality
access
Specific material designation
remote

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