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Calculation of the vibrational frequencies of crystalline bisphenol A polycarbonate

โœ Scribed by A. Kulczycki


Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
382 KB
Volume
41
Category
Article
ISSN
1386-1425

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The calculation of the vibrational frequ
โœ F. Pascale; C. M. Zicovich-Wilson; F. Lรณpez Gejo; B. Civalleri; R. Orlando; R. D ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 131 KB

The problem of numerical accuracy in the calculation of vibrational frequencies of crystalline compounds from the hessian matrix is discussed with reference to alpha-quartz (SiO(2)) as a case study and to the specific implementation in the CRYSTAL code. The Hessian matrix is obtained by numerical di