Chapter 10
Computational Tools for Structure, Spectroscopy and Thermochemistry
Vincenzo Barone,
Malgorzata Biczysko,
Ivan Carnimeo,
Vincenzo Barone
Scuola Normale Superiore, Piazza dei Cavalieri 7, Pisa 56126 , Italy
Search for more papers by this authorMalgorzata Biczysko
Scuola Normale Superiore, Piazza dei Cavalieri 7, Pisa 56126 , Italy
Search for more papers by this authorIvan Carnimeo
Scuola Normale Superiore, Piazza dei Cavalieri 7, Pisa 56126 , Italy
Search for more papers by this authorVincenzo Barone,
Malgorzata Biczysko,
Ivan Carnimeo,
Vincenzo Barone
Scuola Normale Superiore, Piazza dei Cavalieri 7, Pisa 56126 , Italy
Search for more papers by this authorMalgorzata Biczysko
Scuola Normale Superiore, Piazza dei Cavalieri 7, Pisa 56126 , Italy
Search for more papers by this authorIvan Carnimeo
Scuola Normale Superiore, Piazza dei Cavalieri 7, Pisa 56126 , Italy
Search for more papers by this authorBook Editor(s):Valentine P. Ananikov,
Valentine P. Ananikov
Russian Academy of Sciences, Zelinsky, Institute of Organic Chemistry, 47 Leninski Prospect, 119991 Moscow, Russia
Search for more papers by this authorFirst published: 05 September 2014
Summary
In this chapter we will review the main methodological aspects providing the background for the computational study of thermochemical and spectroscopic properties of molecular systems. A variety of spectroscopies covering a large interval of the electromagnetic spectrum, from the radiofrequencies to the UV–Vis zones, have been applied to a selected set of molecular systems of interest in organometallic chemistry. Both isolated molecules in the gas and condensed phases and nanosystems have been studied, giving particular emphasis to the interplay between experiment and theory: stereoelectronic, vibrational, vibronic, and environmental effects are discussed for few illustrative examples.
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