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An application of quantum chemical methodology to liquid phase studies: Monte Carlo simulation of nonrigid acetone dissolved in carbon disulfide |
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| Institution: | 1. Department of Economics, University of Seoul, Republic of Korea;2. School of Economics, Yonsei University, Republic of Korea;3. State Street Corporation, USA;1. Madras Veterinary College, Tamil Nadu Veterinary and Animal Sciences University (TANUVAS), Chennai-600 051, Tamilnadu, India;2. Veterinary College and Research Institute, Orathanadu, TANUVAS, Tamilnadu, India;3. National Institute for Research In Tuberculosis (NIRT), Chennai, Tamilnadu, India;1. Fondazione Policlinico Universitario “A. Gemelli” IRCSS, Largo A. Gemelli, 8 00168, Rome, Italy;2. Dipartimento di Neuroscienze, Università Cattolica del Sacro Cuore, Rome, Largo Francesco Vito 1, 00168, Italy;3. Istituto dei Sistemi Complessi, CNR, Via dei Taurini 19, 00185, Rome, Italy;1. Medical Innovation Center, Kyoto University Graduate School of Medicine, Kyoto, Japan;2. Department of Human Health and Science, Kyoto University Graduate School of Medicine, Japan |
| Abstract: | This paper is concerned with the application of Quantum Chemistry to the study of liquid phase. The way we follow is Semi-classical: translation and overall rotation of molecules are treated classically (e.g. : Monte Carlo Computer Simulation): internal degrees of freedom and intermolecular interactions in the liquid are taken into account with the aid of Quantum Chemical tools (e.g.: Semiempirical Methods and Perturbation Theory). In this article we study a dilute solution of acetone (with motion of its two rotors) in carbon disulfide by means of the Monte Carlo method (MC). The structural information about the way in which solvent molecules surround acetone is given through atom-atom radial distributions functions (rdfs). The internal distribution function (idf) for the two-rotor molecule has been computed too. In order to save computational effort Group Theory of Nonrigid Molecules has been employed along the MC run. |
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