Theoretical ro-vibrational spectrum of CF(+)
N Inostroza1, J R Letelier, M L Senent
1Universidad Andrés Bello Departamento de Química, Facultad de Ecología y Recursos Naturales, Santiago, Chile.
Summary
We calculated ro-vibrational transition energies for fluoromethylidynium (CF(+)) using advanced computational methods. Our results align with experimental observations, aiding in understanding this molecule's properties.
Area of Science:
- * Molecular Astrophysics
- * Quantum Chemistry
Background:
- * Fluoromethylidynium (CF(+)) is a key molecule in interstellar environments.
- * Understanding its ro-vibrational transitions is crucial for astrophysical observations.
Purpose of the Study:
- * To accurately determine the ro-vibrational transition energies of CF(+).
- * To provide theoretical data for comparison with experimental astronomical observations.
Main Methods:
- * Employed a numerical variational approach for energy calculations.
- * Utilized internally contracted multireference configuration interaction (MRCI+Q) for potential energy function.
- * Correlated all valence electrons for the ground state X(1)Σ(+) of CF(+).
Main Results:
- * Calculated ro-vibrational transition energies for CF(+) with high accuracy.
- * Theoretical values for J=1→0, J=2→1, and J=3→2 transitions closely match experimental data (e.g., 101.2 GHz vs. 102.6 GHz).
- * Demonstrated a method for deriving spectroscopic parameters and Dunham expansion coefficients.
Conclusions:
- * The study provides reliable theoretical energies for CF(+) ro-vibrational transitions.
- * Findings support the identification and characterization of CF(+) in astronomical sources like the Orion Bar.
- * The methodology enables accurate prediction of spectroscopic parameters for similar molecular systems.
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