The molecular structure and vibrational
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J.M. Granadino-RoldΓ‘n; M. FernΓ‘ndez-GΓ³mez; A. Navarro; U.A. Jayasooriya; R.G. Mo
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Article
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2006
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Elsevier Science
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English
β 354 KB
The molecular structure and vibrational spectrum of 4-chlorostyrene have been investigated by ab initio and DFT calculations combined with infrared/Raman and Inelastic Neutron Scattering (INS) spectroscopies. The molecular geometry has been optimized at different levels of theory, RHF, MP2, B3LYP an