Electric Multipole Moments and (Hyper)Polarizability of X–C≡C–X, X = F, Cl, Br and I

Abstract: We have calculated self-consistent field (SCF) and second-order Møller-Plesset perturbation theory (MP2) for the dihaloethynes X–C≡C–X, X = F, Cl, Br and I. All calculations have been performed with carefully optimized, flexible basis sets of gaussiantype functions. Our b...

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Bibliographic Details
Main Authors: Demetrios Xenides, George Maroulis
Format: Article
Language:English
Published: MDPI AG 2003-04-01
Series:International Journal of Molecular Sciences
Subjects:
Online Access:http://www.mdpi.com/1422-0067/4/5/263/