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Title: N-K near-edge x-ray-absorption fine structures of acetonitrile in gas phase

Abstract

The dynamic processes of N(1s) core-hole excitation in gas-phase CH{sub 3}CN molecule have been studied at both Hartree-Fock and hybrid density-functional theory levels. The vibrational structure is analyzed for fully optimized core-excited states. Frank-Condon factors are obtained using the linear coupling model for various potential surfaces. It is found that the vibrational profile of the N-K absorption can be largely described by a summation of two vibrational progressions: a structure-rich profile of {nu}{sub (CN)} stretching mode and a large envelope of congestioned vibrational levels related to the strong (-C-CN) terminal bending bond. Excellent agreement between theoretical and experimental spectra is obtained.

Authors:
; ; ; ;  [1];  [2];  [3]
  1. Laboratoire de Chimie Physique, Matiere et Rayonnement, Unite Mixte de Recherche (UMR) 7614, Universite Pierre et Marie Curie, 11, rue Pierre et Marie Curie, 75231 Paris, Cedex 05 (France)
  2. (Finland)
  3. (Sweden)
Publication Date:
OSTI Identifier:
20723264
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 123; Journal Issue: 21; Other Information: DOI: 10.1063/1.2104327; (c) 2005 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTROSCOPY; ACETONITRILE; COUPLING; DENSITY FUNCTIONAL METHOD; EXCITATION; FINE STRUCTURE; HARTREE-FOCK METHOD; K ABSORPTION; MOLECULAR STRUCTURE; VIBRATIONAL STATES; X RADIATION; X-RAY SPECTROSCOPY

Citation Formats

Carniato, Stephane, Taieeb, Richard, Kukk, Edwin, Luo, Yi, Brena, Barbara, Department of Physical Sciences, University of Oulu, P.O. Box 3000, FIN-90014 Oulu, and Theoretical Chemistry, Royal Institute of Technology, AlbaNova, S-106 91 Stockholm. N-K near-edge x-ray-absorption fine structures of acetonitrile in gas phase. United States: N. p., 2005. Web. doi:10.1063/1.2104327.
Carniato, Stephane, Taieeb, Richard, Kukk, Edwin, Luo, Yi, Brena, Barbara, Department of Physical Sciences, University of Oulu, P.O. Box 3000, FIN-90014 Oulu, & Theoretical Chemistry, Royal Institute of Technology, AlbaNova, S-106 91 Stockholm. N-K near-edge x-ray-absorption fine structures of acetonitrile in gas phase. United States. doi:10.1063/1.2104327.
Carniato, Stephane, Taieeb, Richard, Kukk, Edwin, Luo, Yi, Brena, Barbara, Department of Physical Sciences, University of Oulu, P.O. Box 3000, FIN-90014 Oulu, and Theoretical Chemistry, Royal Institute of Technology, AlbaNova, S-106 91 Stockholm. Thu . "N-K near-edge x-ray-absorption fine structures of acetonitrile in gas phase". United States. doi:10.1063/1.2104327.
@article{osti_20723264,
title = {N-K near-edge x-ray-absorption fine structures of acetonitrile in gas phase},
author = {Carniato, Stephane and Taieeb, Richard and Kukk, Edwin and Luo, Yi and Brena, Barbara and Department of Physical Sciences, University of Oulu, P.O. Box 3000, FIN-90014 Oulu and Theoretical Chemistry, Royal Institute of Technology, AlbaNova, S-106 91 Stockholm},
abstractNote = {The dynamic processes of N(1s) core-hole excitation in gas-phase CH{sub 3}CN molecule have been studied at both Hartree-Fock and hybrid density-functional theory levels. The vibrational structure is analyzed for fully optimized core-excited states. Frank-Condon factors are obtained using the linear coupling model for various potential surfaces. It is found that the vibrational profile of the N-K absorption can be largely described by a summation of two vibrational progressions: a structure-rich profile of {nu}{sub (CN)} stretching mode and a large envelope of congestioned vibrational levels related to the strong (-C-CN) terminal bending bond. Excellent agreement between theoretical and experimental spectra is obtained.},
doi = {10.1063/1.2104327},
journal = {Journal of Chemical Physics},
number = 21,
volume = 123,
place = {United States},
year = {Thu Dec 01 00:00:00 EST 2005},
month = {Thu Dec 01 00:00:00 EST 2005}
}