On the "expanded local mode" approach applied to the methane molecule: isotopic substitution CH2D2 ←CH4 / O. N. Ulenikov [et al.]
Уровень набора: Molecular Physics, An International Journal at the Interface Between Chemistry and PhysicsЯзык: английский.Страна: .Резюме или реферат: On the basis of a compilation of the ‘expanded local mode’ model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ωλ anharmonic coefficients, χλμ, ro-vibrational coefficients, αβλ, different kinds of Fermi- and Coriolis-type interaction parameters) of the CH2D2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH2D2 species, the numerical results of the calculations have a very good correlation both with experimental data, and results of ab initio calculations..Примечания о наличии в документе библиографии/указателя: [References: p. 2127-2128 (47 tit.)].Аудитория: .Тематика: электронный ресурс | труды учёных ТПУ Ресурсы он-лайн:Щелкните здесь для доступа в онлайнTitle screen
[References: p. 2127-2128 (47 tit.)]
On the basis of a compilation of the ‘expanded local mode’ model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ωλ anharmonic coefficients, χλμ, ro-vibrational coefficients, αβλ, different kinds of Fermi- and Coriolis-type interaction parameters) of the CH2D2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH2D2 species, the numerical results of the calculations have a very good correlation both with experimental data, and results of ab initio calculations.
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