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Rotational Spectroscopic and ab Initio Studies of the Xe−H 2 O van der Waals Dimer

✍ Scribed by Wen, Qing; Jäger, Wolfgang


Book ID
125942297
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
170 KB
Volume
110
Category
Article
ISSN
1089-5639

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Ab initio study of isomers of neutral an
✍ G.A. Bogdanchikov; A.V. Baklanov; D.H. Parker 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 204 KB

Ab initio calculations at the MP2 level have been carried out for two most stable neutral isomers of van der Waals dimer (CH 3 I) 2 and for their ionized forms. It was found within MP4(SDTQ)//MP2 approach that neutral head-to-tail HT isomer (dimerization energy )778 cm À1 ) is more stable than head-