About this Journal Submit a Manuscript Table of Contents
Advances in Physical Chemistry
Volume 2011 (2011), Article ID 347072, 10 pages
http://dx.doi.org/10.1155/2011/347072
Research Article

Vibrational Study and Force Field of the Citric Acid Dimer Based on the SQM Methodology

1Cátedra de Química General, Instituto de Química Inorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, 4000 S. M. de Tucumán, Argentina
2Cátedra de Fisicoquímica I, Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN S, M. de Tucumán., Argentina
3Centro de Química Inorgánica, CEQUINOR/CCT, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 y 115. CC. 962 (B1900AVV), 1900 La Plata, Argentina
4Laboratorio de Fisicoquímica, Departamento de Física, Facultad de Ciencias Exactas y Tecnología, Universidad Nacional de Tucumán, Avenida Independencia 1800, T4000CAN S. M. de Tucumán., Argentina

Received 11 February 2011; Accepted 14 April 2011

Academic Editor: Joel Bowman

Copyright © 2011 Laura Cecilia Bichara et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

As supplementary material are presented the definition of natural internal and inter-monomer coordinates for the citric acid dimer. Also, the calculated total energy and relative energy and dipolar moments are reported for the dimer together to an analysis of the Bond Critical Point (BCP) at different theory levels and to the observed and calculated wavenumbers (cm−1), potential energy distribution and assignments.

  1. Supplementary Tables