کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5415439 | 1393757 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Absolute line intensities of HONO and DONO in the far-infrared and re-determination of the energy difference between the trans- and cis-species of nitrous acid
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Relative line intensities of trans- and cis-HONO and -DONO have been measured using absorption spectra in the far-infrared previously recorded by high-resolution Fourier-transform spectroscopy [A. Dehayem-Kamadjeu, O. Pirali, J. Orphal, I. Kleiner, P.-M. Flaud, J. Mol. Spectrosc. 234 (2005) 182-189]. These relative, experimental line intensities (120 lines for trans-HONO and 94 for cis-HONO, as well as 46 lines for trans-DONO and 31 for cis-DONO) were then least-squares fitted leading to the determination of “relative” permanent dipoles moments (b-component) and their rotational corrections for the trans- and cis-HONO and -DONO species. Then these “relative” permanent dipoles moments and their rotational corrections were scaled to the absolute values derived from Stark effect measurements [M. Allegrini, J.W.C. Johns, A.R.W. McKellar, P. Pinson, J. Mol. Spectrosc. 79 (1980) 446-454] and used to generate “absolute” line intensities. These “absolute” line intensities were used to derive the concentrations of the trans- and cis-species in the absorption cell. It was then possible, assuming thermodynamic equilibrium, to use the ratio of the concentrations of the trans- and cis-species to re-determine the energy differences (ÎE) between the ground vibrational states of trans- and cis-HONO: these energy differences are 99 ± 25 cmâ1 for HONO and 136 ± 30 cmâ1 for DONO. Finally applying zero-point-energy corrections we report an average value for ÎEHONO of 107 ± 26 cmâ1. This value is in good agreement with previous experimental studies and with recent high-level ab initio calculations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 259, Issue 2, February 2010, Pages 100-104
Journal: Journal of Molecular Spectroscopy - Volume 259, Issue 2, February 2010, Pages 100-104
نویسندگان
V. Sironneau, J.-M. Flaud, J. Orphal, I. Kleiner, P. Chelin,