Infrared band contour analysis and molecular constants of SPF3 and NSF3

Autor:	Achim Müller, F Koniger, Ce Blom
Rok vydání:	1979
Předmět:	Physics Isotope Infrared Anharmonicity Infrared spectroscopy Block (periodic table) Atomic and Molecular Physics and Optics CNDO/2 Nuclear magnetic resonance Contour analysis Distortion Physical and Theoretical Chemistry Atomic physics Spectroscopy
Zdroj:	Journal of Molecular Spectroscopy. 77:76-84
ISSN:	0022-2852
DOI:	10.1016/0022-2852(79)90198-x
Popis:	Infrared spectra of gaseous SPF3 and NSF3 have been recorded at various temperatures. The band contours of the E fundamentals were analyzed by computer simulation taking into account the dependence of the rotational constants on the vibrational state. The ζ values together with centrifugal distortion constants (only for SPF3) and isotope shifts Δνi(32S/34S) were used as additional data in force constant calculations. CNDO calculations have been carried out to distinguish between two sets of force constants for the E block of NSF3. An interpretation of the calculated stretch-stretch interaction force constants, frR, is given. Anharmonicity constants X46 for SPF3 and NSF3 were determined.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c0bc75acb9293b7e7e5ef0ed90886283 https://doi.org/10.1016/0022-2852(79)90198-x Zobrazit plný text záznamu