We introduce (following Ciccotti et al.) the subject of cybernetic spectroscopy with reference to the computer simulation of rototranslational mixed a.c.f.'s in the molecule-fixed frame of CH2Cl2 in the liquid state (E.M.L.G. pilot project). The detailed acquisition of such “signatures” is possible only via numerical methods using fast computers and provides a corroborative challenge both in the fields of experimental spectroscopy and phenomenological theory. Up to nine elements each of the mixed a.c.f. matrices are observable depending on molecular symmetry. The properties of these elements are basically important in the interpretation of molecular diffusion and broad-band spectroscopy of liquids and mesophases.
Cybernetic spectroscopy of molecular rototranslation in the liquid state / M. W., Evans; Ferrario, Mauro. - In: ADVANCES IN MOLECULAR RELAXATION AND INTERACTION PROCESSES. - ISSN 0378-4487. - STAMPA. - 24:(1982), pp. 139-148. [10.1016/0378-4487(82)80035-6]
Cybernetic spectroscopy of molecular rototranslation in the liquid state
FERRARIO, Mauro
1982
Abstract
We introduce (following Ciccotti et al.) the subject of cybernetic spectroscopy with reference to the computer simulation of rototranslational mixed a.c.f.'s in the molecule-fixed frame of CH2Cl2 in the liquid state (E.M.L.G. pilot project). The detailed acquisition of such “signatures” is possible only via numerical methods using fast computers and provides a corroborative challenge both in the fields of experimental spectroscopy and phenomenological theory. Up to nine elements each of the mixed a.c.f. matrices are observable depending on molecular symmetry. The properties of these elements are basically important in the interpretation of molecular diffusion and broad-band spectroscopy of liquids and mesophases.Pubblicazioni consigliate
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