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The vibrational energy pattern in acetylene VII: (12)C(13)CH2
S Robert1, A Fayt, G Di Lonardo
1Service de Chimie Quantique et Photophysique CP 160/09, Université Libre de Bruxelles, Avenue Franklin D. Roosevelt, 50 B-1050, Bruxelles, Belgium.
This study reports 129 vibrational term values for isotopolog (12)C(13)CH(2), with 60% new data. The findings reveal similarities to (12)C2H2, with unique anharmonic resonances observed.
Area of Science:
- Molecular Spectroscopy
- Quantum Chemistry
Background:
- Vibrational spectroscopy provides insights into molecular structure and bonding.
- Understanding isotopic effects is crucial for accurate molecular characterization.
Purpose of the Study:
- To report and analyze vibrational term values for the (12)C(13)CH(2) isotopolog.
- To investigate the energy pattern and compare it with related molecules.
Main Methods:
- Experimental measurement and theoretical fitting of vibrational term values.
- Utilizing an effective Hamiltonian for data analysis.
Main Results:
- 129 vibrational term values up to 10,000 cm(-1) were compiled, with approximately 60% being newly reported.
- The data were fitted with a standard deviation of 0.22 cm(-1) using an effective Hamiltonian.
- The vibrational assignments and constants were determined and discussed.
Conclusions:
- The energy pattern of (12)C(13)CH(2) closely resembles that of (12)C2H2.
- Asymmetric isotopologs exhibit additional anharmonic resonances due to the absence of u/g character.
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