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Anab initiostudy of the molecular structure and vibration-rotation spectrum of the triplet radical HCCN

✍ Scribed by Per -Åke Malmquist; Roland Lindh; Björn O. Roos; Stephen Ross


Publisher
Springer
Year
1988
Tongue
English
Weight
924 KB
Volume
73
Category
Article
ISSN
1432-2234

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The molecular structure and vibrational
✍ J.M. Granadino-Roldán; M. Fernández-Gómez; A. Navarro; U.A. Jayasooriya; R.G. Mo 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 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