Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY<sub>2</sub> Asymmetric Top Molecules in the <i>X</i><sup>2</sup><i>B</i><sub>1</sub> Doublet Electronic States
A new effective dipole moment model for the XY<sub>2</sub> (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>C</mi><mrow><mn>2</mn><mi>v</mi></mr...
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MDPI AG
2023-08-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/24/16/12734 |
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| author | Oleg Ulenikov Elena Bekhtereva Olga Gromova Aleksei Kakaulin Christian Sydow Sigurd Bauerecker |
| author_facet | Oleg Ulenikov Elena Bekhtereva Olga Gromova Aleksei Kakaulin Christian Sydow Sigurd Bauerecker |
| author_sort | Oleg Ulenikov |
| collection | DOAJ |
| description | A new effective dipole moment model for the XY<sub>2</sub> (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>C</mi><mrow><mn>2</mn><mi>v</mi></mrow></msub></semantics></math></inline-formula>−symmetry) molecule in a doublet electronic state is derived that includes (as special cases) all currently known models of effective dipole moments for such types of molecules, and allows us to take into account the influence of spin–rotation interactions on the effective dipole moment operator that were not considered in the preceding studies. Necessary for the analysis of absolute line strengths, the matrix elements of this dipole moment operator are derived. A comparison with the previous analog models is made and discussed. The efficiency of the obtained results is illustrated, which have been applied to a set of the “forbidden” <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>Δ</mo><msub><mi>K</mi><mi>a</mi></msub><mo>=</mo><mn>2</mn></mrow></semantics></math></inline-formula> transitions of the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>ν</mi><mn>3</mn></msub></semantics></math></inline-formula> band of the OClO free radical molecule. |
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| format | Article |
| id | doaj.art-a1860b15b54541d6b42b75b54c0ea4cf |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T23:52:34Z |
| publishDate | 2023-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-a1860b15b54541d6b42b75b54c0ea4cf2023-11-19T01:28:24ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672023-08-0124161273410.3390/ijms241612734Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY<sub>2</sub> Asymmetric Top Molecules in the <i>X</i><sup>2</sup><i>B</i><sub>1</sub> Doublet Electronic StatesOleg Ulenikov0Elena Bekhtereva1Olga Gromova2Aleksei Kakaulin3Christian Sydow4Sigurd Bauerecker5Research School of High-Energy Physics, National Research Tomsk Polytechnic University, 634050 Tomsk, RussiaResearch School of High-Energy Physics, National Research Tomsk Polytechnic University, 634050 Tomsk, RussiaResearch School of High-Energy Physics, National Research Tomsk Polytechnic University, 634050 Tomsk, RussiaResearch School of High-Energy Physics, National Research Tomsk Polytechnic University, 634050 Tomsk, RussiaInstitut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, D-38106 Braunschweig, GermanyInstitut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, D-38106 Braunschweig, GermanyA new effective dipole moment model for the XY<sub>2</sub> (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>C</mi><mrow><mn>2</mn><mi>v</mi></mrow></msub></semantics></math></inline-formula>−symmetry) molecule in a doublet electronic state is derived that includes (as special cases) all currently known models of effective dipole moments for such types of molecules, and allows us to take into account the influence of spin–rotation interactions on the effective dipole moment operator that were not considered in the preceding studies. Necessary for the analysis of absolute line strengths, the matrix elements of this dipole moment operator are derived. A comparison with the previous analog models is made and discussed. The efficiency of the obtained results is illustrated, which have been applied to a set of the “forbidden” <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>Δ</mo><msub><mi>K</mi><mi>a</mi></msub><mo>=</mo><mn>2</mn></mrow></semantics></math></inline-formula> transitions of the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>ν</mi><mn>3</mn></msub></semantics></math></inline-formula> band of the OClO free radical molecule.https://www.mdpi.com/1422-0067/24/16/12734asymmetric top molecules in non-singlet electronic statesspin–rotation interactionsabsolute line strengthseffective dipole moment operator |
| spellingShingle | Oleg Ulenikov Elena Bekhtereva Olga Gromova Aleksei Kakaulin Christian Sydow Sigurd Bauerecker Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY<sub>2</sub> Asymmetric Top Molecules in the <i>X</i><sup>2</sup><i>B</i><sub>1</sub> Doublet Electronic States International Journal of Molecular Sciences asymmetric top molecules in non-singlet electronic states spin–rotation interactions absolute line strengths effective dipole moment operator |
| title | Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY<sub>2</sub> Asymmetric Top Molecules in the <i>X</i><sup>2</sup><i>B</i><sub>1</sub> Doublet Electronic States |
| title_full | Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY<sub>2</sub> Asymmetric Top Molecules in the <i>X</i><sup>2</sup><i>B</i><sub>1</sub> Doublet Electronic States |
| title_fullStr | Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY<sub>2</sub> Asymmetric Top Molecules in the <i>X</i><sup>2</sup><i>B</i><sub>1</sub> Doublet Electronic States |
| title_full_unstemmed | Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY<sub>2</sub> Asymmetric Top Molecules in the <i>X</i><sup>2</sup><i>B</i><sub>1</sub> Doublet Electronic States |
| title_short | Improved Theory of the Effective Dipole Moments and Absolute Line Strengths of the XY<sub>2</sub> Asymmetric Top Molecules in the <i>X</i><sup>2</sup><i>B</i><sub>1</sub> Doublet Electronic States |
| title_sort | improved theory of the effective dipole moments and absolute line strengths of the xy sub 2 sub asymmetric top molecules in the i x i sup 2 sup i b i sub 1 sub doublet electronic states |
| topic | asymmetric top molecules in non-singlet electronic states spin–rotation interactions absolute line strengths effective dipole moment operator |
| url | https://www.mdpi.com/1422-0067/24/16/12734 |
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