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On the relationship between rare gas density and spectral line shifts

✍ Scribed by Peter R. Taylor

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
299 KB
Volume
121
Category
Article
ISSN
0009-2614

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✦ Synopsis

The excnauon specrra of rare gas bubbles m meials show a blue-shlfi relative IL-I Ihe Isolated-arom lransitlons The relailonshlp between hne shlfr and rare gas density 1s mwsugated by means of ab m111o electronic SLI-UCIU~C c~lculni~ons on an He,, cluster The hoe shift IS found LO vary considerably wth densliy shonmg a blue-shlfl of up 10 1 5 CV 01 medwm dsnsluss (6x10= cm_3 -m He) bul a red-shift at h@ ( > 2X 10" cm-') densities

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Ab initio calculations for a series of perfluorinated annulenes suggest that there is a linear correlation between the total charge density at fluorine and the fluorine chemical shift. The STO-30 basis set overestimates the degree of pi-electron donation by fluorine.