Experimental and full multiple scattering approaches to X-ray absorption near-edge structure spectra of chloronaphthalene in CH 3 I solvent Kuniko Hayakawa a, * , Takashi Fujikawa a , Kazumichi Nakagawa b,c , Iwao Shimoyama c,d , Roland C. Tittsworth e , Paul J. Schilling e,f , Volker Saile e,g a Graduate School for Science, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522, Japan b Faculty of Human Development, Kobe University, Tsurukabuto, Nada-ku, Kobe 657-8501, Japan c Graduate School of Science and Technology, Kobe University, Rokkodai, Nada-ku, Kobe 657-8501, Japan d Japan Atomic Energy Research Institute, Tokai-mura, Naka-gun, Ibaraki 319-1195, Japan e J. Bennett Johnston, Sr., Center for Advanced Microstructures and Devices (CAMD), Louisiana State University, Baton Rouge, LA 70806, USA f University of New Orleans, Department of Mechanical Engineering, New Orleans, LA 70148, USA g Forschungszentrum Karlsruhe GmbH and Technik und Umwelt IMT, Karlsruhe D-7602, Germany Received 20 December 2002 Abstract X-ray absorption near-edge fine structure (XANES) analyses are carried out in order to study the local structure around a Cl atom of chloronaphthalene dissolved in the CH 3 I solution near the boiling point by use of full multiple scattering calculations. We find that less than six CH 3 I molecules surround the Cl atom at distance of about 4.73  A, which is larger than the sum of the van der Waals radii. CH 3 I molecules point their CI ! vectors to the Cl atom. Other important information is the relative thermal fluctuation (Debye–Waller factor) between Cl and CH 3 I, which is quite large, 0.71  A. These features are essential to describe the intermolecular correlation in liquids, and are similar to those of supercritical fluids (SCFs). Ó 2003 Elsevier Science B.V. All rights reserved. Keywords: XANES; Full multiple scattering calculation; Debye–Waller factor; Chloronaphtalene–CH 3 I system 1. Introduction The fundamental problem in the theory of liq- uids, as in all condensed matter, is to understand the macroscopic properties and the structures in terms of the interparticle interactions. Since the latter falls into various categories, the importance of different aspects depends on the system under discussion [1]. X-ray absorption fine structure (XAFS) spec- troscopy is a powerful technique for investigating the local structure around a specific atom. In most cases intramolecular correlations have been Chemical Physics 289 (2003) 281–289 www.elsevier.com/locate/chemphys * Corresponding author. Tel.: +81-43-290-3699; fax: +81-43- 290-3699. E-mail address: kuniko@scichem.s.chiba-u.ac.jp (K. Ha- yakawa). 0301-0104/03/$ - see front matter Ó 2003 Elsevier Science B.V. All rights reserved. doi:10.1016/S0301-0104(03)00055-7