Experimental values of the rotational and vibrational constants and equilibrium
structure of nitrogen trifluoride
by Hamid NAJIBLaboratoire de Physique de la Matière Condensée, Équipe de Spectrométrie Physique, Département de Physique, Université Ibn Tofaïl, Faculté des Sciences, B.P. 133, Kénitra 14000, Morocco
Highlights
- Experimental rovibrational interaction constants of NF3.
- Harmonic wave-number and anharmonicity constants of NF3.
- Ground state structure of NF3.
- Equilibrium structure of the symmetric top NF3.
Abstract
Several accurate experimental values of the rovibrational interaction constants αC and αB, the harmonic wave-number parameters ωij, and the anharmonicity xij and gij constants have been extracted from the most recent high-resolution Fourier transform infrared (FTIR), centimeter-wave (CMW) and millimeter-wave (MMW) measurements in the spectra of the oblate symmetric top molecule 14NF3. The data used are those of the four fundamental, the overtone, the combination and the hot bands identified and analyzed in the range between 400 cm−1 and 2000 cm−1. Combining the recent experimental values of the constants αC and αB, with the accurate experimental ground state rotational constants C0 and B0, new equilibrium rotational constants have been evaluated: Ce = 0.1968006 (26) cm−1 and Be = 0.358981442 (43) cm−1 for the pyramidal molecule NF3, from which the following equilibrium structure is obtained: re(F-N) = 1.36757 (58) Å; θe(FNF) = 101.8513 (10)°. This experimental equilibrium geometry is in excellent agreement with the recent structure determined by ab initio calculations at the CCSD(T)/aug-cc-pVQZ level of theory.Nitrogen trifluoride; Rovibrational constants; Harmonic wavenumbers; Anharmonic constants; Equilibrium structure
Voir dans le même journal :
* https://doi.org/10.1006/jmsp.1996.0116
* https://doi.org/10.1006/jmsp.1999.7896
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