Type(s) de contenu et mode(s) de consultation : Texte noté : électronique

Titre(s) : Computational strategies for spectroscopy [Texte électronique] : from small molecules to nano systems / edited by Vincenzo Barone

Publication : Hoboken, N.J. : John Wiley & Sons, cop. 2012

Description matérielle : 1 ressource dématérialisée

Note(s) : Includes bibliographical references and index
Computational spectroscopy is a rapidly evolving field that is becoming a versatile and widespread tool for the assignment of experimental spectra and their interpretation as related to chemical physical effects. This book is devoted to the most significant methodological contributions in the field, and to the computation of IR, UV-VIS, NMR and EPR spectral parameters with reference to the underlying vibronic and environmental effects. Each section starts with a chapter written by an experimental spectroscopist dealing with present challenges in the different fields; comprehensive coverage of conventional and advanced spectroscopic techniques is provided by means of dedicated chapters written by experts. Computational chemists, analytical chemists and spectroscopists, physicists, materials scientists, and graduate students will benefit from this thorough resource

Autre(s) auteur(s) : Barone, Vincenzo (1952-....). Éditeur scientifique  Voir les notices liées en tant qu'auteur

Identifiants, prix et caractéristiques : ISBN 9781118008720

Identifiant de la notice  : ark:/12148/cb44652412p

Notice n° :  FRBNF44652412 (notice reprise d'un réservoir extérieur)

Table des matières : Introduction to electron paramagnetic resonance / Marina Brustolon and Sabine Van Doorslaer ; Challenge of optical spectroscopies / Ermelinda M.S. Mac̦ôas ; Quest for accurate models : some challenges from gas-phase experiments on medium-size molecules and clusters / Maurizio Becucci and Giangaetano Pietraperzia ; Part I. Electronic and spin states. UV-visible absorption and emission energies in condensed phase by PCM/TD-DFT methods / Roberto Improta ; Response function theory computational approaches to linear and nonlinear optical spectroscopy / Antonio Rizzo, Sonia Coriani, and Kenneth Ruud ; Computational x-ray spectroscopy / Vincenzo Carravetta and Hans Ågren ; Magnetic resonance spectroscopy : singlet and doublet electronic states / Alfonso Pedone and Orlando Crescenzi ; Application of computational spectroscopy to silicon nanocrystals : tight-binding approach ; Part IIA. Effects related to nuclear motions: time-independent models. Computational approach to ro