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...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-08-01
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| Series: | International Journal of Molecular Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1422-0067/24/16/12734 |
| Summary: | 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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| ISSN: | 1661-6596 1422-0067 |