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