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Ab initio vibrational spectrum and infrared intensity parameters in hydrogen-bonded systems. Acetylene

โœ Scribed by J.S. Craw; M.A.C. Nascimento; M.N. Ramos

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
385 KB
Volume
47
Category
Article
ISSN
1386-1425

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Ab initio calculation of the conformational stability, vibrational wavenumbers, Raman and infrared intensities and structural parameters of chloromethyldichlorophosphine
โœ J. R. Durig; Jinpeng Xiao; J. B. Robb II; F. F. D. Daeyaert ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 318 KB ๐Ÿ‘ 2 views

The structural parameters and conformational stabilities of the trans (the CรˆCl bond is trans to the phosphorus lone pair) and gauche rotamers of chloromethyldichlorophosphine, were obtained from ab initio cal-ClCH 2 PCl 2 , culations up to the MP2/6-311 + G\*\* level. In each case the gauche form w