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The virtual multifrequency spectrometer: a new paradigm for spectroscopy
Author(s) -
Barone Vincenzo
Publication year - 2016
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1238
Subject(s) - spectrometer , spectroscopy , software , computer science , rotor (electric) , frame (networking) , computational science , physics , nanotechnology , optics , telecommunications , materials science , quantum mechanics , programming language
On going developments of hardware and software are changing computational spectroscopy from a strongly specialized research area to a general tool in the inventory of most researchers. Increased interactions between experimentally-oriented users and theoretically-oriented developers of new methods and models would result in more robust, flexible and reliable tools and studies for the systems of increasing complexity, which are of current scientific and technological interest. This is the philosophy behind this review, which presents the development of a so-called virtual multi-frequency spectrometer (VMS) including state-of-the-art approaches in a user-friendly frame. The current status of the VMS tool will be illustrated by a number of case studies with special reference to infrared and UV-vis regions of the electro-magnetic spectrum including also chiral spectroscopies. Only the basic theoretical background will be provided avoiding explicit equations as far as possible, and pointing out the most recent advancements beyond the standard rigid-rotor harmonic-oscillator model coupled to vertical electronic excitation energies.