Force, Constants and Vibrational Assignmen ts of Propane
نویسندگان
چکیده
منابع مشابه
Vibrational Spectra and Force Constants of Symmetric Tops,
The infrared spectrum of monoisotopic H3GeI has been investigated with a resolution of 0.04 cm -1 in the region of v6 and 2v6. Rotational analyses (o(J, K) ~ 7 • 10 cm ) of v6, 546.117(3), 2v^, 1094.731(4), and 2vg, 1091.530(4) cm", have been performed, and vibrational and rotational parameters of the apparently unperturbed v6 = 1 and 2 states have been obtained. Q branches of hot bands with v3...
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Infrared and Raman spectra of solid and dissolved S414Ni and of solid S4 1 N4 have been recorded and assigned in accordance with the molecular point group D2d. 22 of the 28 fundamental vibrations of both molecules have been identified and used to calculate force constants applying a modified Urey-Bradley force field with 9 independent constants. Good agreement between observed and calculated wa...
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0009-2614/$ see front matter 2008 Elsevier B.V. A doi:10.1016/j.cplett.2008.03.054 * Corresponding author. Address: Eenheid Algem Universiteit Brussel (VUB), Faculteit Wetenschappen Belgium. Fax: +32 2 629 3317. E-mail address: [email protected] (P. Jaque). We have explored the relationships between the reaction force F(n), the reaction force constant j(n) and the projected force constants of ...
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High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C(3)H(3)(+) molecular cation, referred to as c-C(3)H(3)(+) and l-C(3)H(3)(+). Specifically, the singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-pa...
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The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of thei...
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ژورنال
عنوان ژورنال: Nippon kagaku zassi
سال: 1961
ISSN: 0369-5387,2185-0917
DOI: 10.1246/nikkashi1948.82.10_1304