Effective Dipole Moment Model for Axially Symmetric C3v Molecules: Application to the Precise Study of Absolute Line Strengths of the ν6 Fundamental of CH335Cl
| Parent link: | International Journal of Molecular Sciences.— .— Basel: MDPI AG Vol. 24, iss. 15.— 2023.— Article number 12122, 33 p. |
|---|---|
| مؤلفون آخرون: | , , , , , , , |
| الملخص: | Title screen The effective dipole moment model for molecules of axial C3𝑣3v symmetry is derived on the basis of the symmetry properties of a molecule which, on the one hand, is of the same order of efficiency (but much simpler and clearer in applications) as the analogous models derived on the basis of the irreducible tensorial sets theory, and, on the other hand, mathematically more correct in comparison with concepts like the Herman–Walles function used in the models. As an application of the general results obtained, we discuss high-resolution infrared spectra of CH335335Cl, recorded with the Zürich prototype ZP2001 (Bruker IFS125 HR) Fourier transform infrared spectrometer at a resolution of 0.001 cm−1−1 and analyzed in the region of 880–1190 cm−1−1 (𝜈6ν6 bending fundamental centered at 𝜈0ν0 = 1018.070790 cm−1−1). Absolute strengths of more than 2800 transitions (2081 lines) were obtained from the fit of their shapes both with Voigt and Hartmann–Tran profiles, and parameters of the effective dipole moment of the 𝜈6ν6 band were determined by the computer code SYMTOMLIST (SYMmetric TOp Molecules: LIne STrengths), created on the basis of a derived theoretical model. As the first step of the analysis of the experimental data, assignments of the recorded lines were made. A total of 5124 transitions with 𝐽maxJmax = 68, 𝐾maxKmax = 21 were assigned to the 𝜈6ν6 band. The weighted fit of 2077 upper energy values obtained from the experimentally recorded transitions was made with a Hamiltonian which takes into account different types of ro–vibrational effects in doubly degenerate vibrational states of the 𝐶3𝑣C3v-symmetric molecule. As the result, a set of 25 fitted parameters was obtained which reproduces the initial 2077 upper “experimental” ro–vibrational energy values with a root mean square deviation 𝑑rms=4.7×10−5drms=4.7×10−5 cm−1−1. At the second step of the analysis, the computer code SYMTOMLIST was used for determination of the parameters of the derived effective dipole moment model. Six effective dipole moment parameters were obtained from the weighted fit procedure which reproduces absolute experimental strengths of the 2804 initial experimental transitions with a relative 𝑑rms=3.4%drms=3.4% Текстовый файл |
| اللغة: | الإنجليزية |
| منشور في: |
2023
|
| الموضوعات: | |
| الوصول للمادة أونلاين: | https://doi.org/10.3390/ijms241512122 |
| التنسيق: | الكتروني فصل الكتاب |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=680449 |
MARC
| LEADER | 00000naa0a2200000 4500 | ||
|---|---|---|---|
| 001 | 680449 | ||
| 005 | 20250603141352.0 | ||
| 090 | |a 680449 | ||
| 100 | |a 20250603d2023 k||y0rusy50 ba | ||
| 101 | 0 | |a eng | |
| 102 | |a CH | ||
| 135 | |a drcn ---uucaa | ||
| 181 | 0 | |a i |b e | |
| 182 | 0 | |a b | |
| 183 | 0 | |a cr |2 RDAcarrier | |
| 200 | 1 | |a Effective Dipole Moment Model for Axially Symmetric C3v Molecules: Application to the Precise Study of Absolute Line Strengths of the ν6 Fundamental of CH335Cl |f Oleg Ulenikov, Elena Bekhtereva, Olga Gromova [et al.] | |
| 203 | |a Текст |b визуальный |c электронный | ||
| 283 | |a online_resource |2 RDAcarrier | ||
| 300 | |a Title screen | ||
| 320 | |a References: 131 tit | ||
| 330 | |a The effective dipole moment model for molecules of axial C33v symmetry is derived on the basis of the symmetry properties of a molecule which, on the one hand, is of the same order of efficiency (but much simpler and clearer in applications) as the analogous models derived on the basis of the irreducible tensorial sets theory, and, on the other hand, mathematically more correct in comparison with concepts like the Herman–Walles function used in the models. As an application of the general results obtained, we discuss high-resolution infrared spectra of CH335335Cl, recorded with the Zürich prototype ZP2001 (Bruker IFS125 HR) Fourier transform infrared spectrometer at a resolution of 0.001 cm−1−1 and analyzed in the region of 880–1190 cm−1−1 (6ν6 bending fundamental centered at 0ν0 = 1018.070790 cm−1−1). Absolute strengths of more than 2800 transitions (2081 lines) were obtained from the fit of their shapes both with Voigt and Hartmann–Tran profiles, and parameters of the effective dipole moment of the 6ν6 band were determined by the computer code SYMTOMLIST (SYMmetric TOp Molecules: LIne STrengths), created on the basis of a derived theoretical model. As the first step of the analysis of the experimental data, assignments of the recorded lines were made. A total of 5124 transitions with maxJmax = 68, maxKmax = 21 were assigned to the 6ν6 band. The weighted fit of 2077 upper energy values obtained from the experimentally recorded transitions was made with a Hamiltonian which takes into account different types of ro–vibrational effects in doubly degenerate vibrational states of the 3C3v-symmetric molecule. As the result, a set of 25 fitted parameters was obtained which reproduces the initial 2077 upper “experimental” ro–vibrational energy values with a root mean square deviation rms=4.7×10−5drms=4.7×10−5 cm−1−1. At the second step of the analysis, the computer code SYMTOMLIST was used for determination of the parameters of the derived effective dipole moment model. Six effective dipole moment parameters were obtained from the weighted fit procedure which reproduces absolute experimental strengths of the 2804 initial experimental transitions with a relative rms=3.4%drms=3.4% | ||
| 336 | |a Текстовый файл | ||
| 461 | 1 | |t International Journal of Molecular Sciences |c Basel |n MDPI AG | |
| 463 | 1 | |t Vol. 24, iss. 15 |v Article number 12122, 33 p. |d 2023 | |
| 610 | 1 | |a CH335Cl | |
| 610 | 1 | |a effective rotational and effective dipole moment operators | |
| 610 | 1 | |a absolute line positions and strengths | |
| 610 | 1 | |a C3v-symmetry molecule | |
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 701 | 1 | |a Ulenekov (Ulenikov) |b O. N. |c physicist |c Professor of Tomsk Polytechnic University, Doctor of physical and mathematical sciences |f 1949- |g Oleg Nikolaevich |9 17837 | |
| 701 | 1 | |a Bekhtereva |b E. S. |c physicist |c Professor of Tomsk Polytechnic University, Doctor of physical and mathematical sciences |f 1974- |g Elena Sergeevna |9 17851 | |
| 701 | 1 | |a Gromova |b O. V. |c physicist |c Professor of Tomsk Polytechnic University, Candidate of physical and mathematical sciences |f 1982- |g Olga Vasilievna |9 17839 | |
| 701 | 1 | |a Fomchenko |b A. L. |c physicist |c research engineer at Tomsk Polytechnic University, candidate of physical and mathematical Sciences |f 1987- |g Anna Leonidovna |9 17645 | |
| 701 | 1 | |a Morzhikova |b Yu. B. |c physicist |c associate Professor of Tomsk Polytechnic University, candidate of physico-mathematical Sciences |f 1979- |g Yuliya Borisovna |9 18651 | |
| 701 | 1 | |a Sidko |b S. S. |c physicist |c Engineer of Tomsk Polytechnic University |f 2002- |g Sergey Sergeevich |9 88702 | |
| 701 | 1 | |a Sydow |b Ch. |g Christian | |
| 701 | 1 | |a Bauerecker (Bauerekker) |b Z. (S.) H. |c physicist |c Junior researcher at Tomsk Polytechnic University |f 1960- |g Zigurd (Sigurd) Hermann |9 20429 | |
| 801 | 0 | |a RU |b 63413507 |c 20250603 | |
| 850 | |a 63413507 | ||
| 856 | 4 | |u https://doi.org/10.3390/ijms241512122 |z https://doi.org/10.3390/ijms241512122 | |
| 942 | |c CF | ||