Analysis of the rotational spectrum of methylene (CH2) in its vibronic ground state with an Euler expansion of the Hamiltonian

Details Analysis of the rotational spectrum of methylene (CH2) in its vibronic ground state with an Euler expansion of the Hamiltonian Analysis of the rotational spectrum of methylene (CH2) in its vibronic ground state with an Euler expansion of the Hamiltonian

Oct 2005

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005jchph.123p4315b&link_type=abstract

Journal of Chemical Physics, Volume 123, Issue 16, pp. 164315-164315-10 (2005).

Physics

Chemical Physics

6

Organic Compounds, Rotational States, Free Radicals, Vibronic States, Ground States, Spin-Rotation Coupling, Spin-Spin Coupling, Fine Structure, Vibrational States, Radiative Lifetimes, Microwave Spectra, Vibrational Analysis, Radio-Frequency And Microwave Spectra, Vibronic, Rovibronic, And Rotation-Electron-Spin Interactions, Oscillator And Band Strengths, Lifetimes, Transition Moments, And Franck-Condon Factors, Rotational Analysis, Fine And Hyperfine Structure, Nuclear Resonance And Relaxation, Theory Of

Scientific paper

We present an analysis of a global, field-free data set of the methylene radical CH2 in its X~ 3B1 vibronic ground state by means of a novel Euler expansion of the Hamiltonian. The data set comprises pure rotational transitions up to 2 THz obtained with microwave accuracies of 30-500 kHz as well as ν2 ground-state combination differences and pure rotational data obtained with infrared accuracies of 0.001-0.010 cm-1. Highly accurate spectroscopic parameters have been determined. These include rotational, spin-spin, spin-rotation, and electron-spin-nuclear-spin coupling terms along with several centrifugal distortion corrections. The spectroscopic model has been tested and improved by recording newly three weak ΔN≠ΔJ fine-structure components of the NKaKc=212-303 and 505-414 transitions near 434, 454, and 581 GHz. These lines were rather close to the predictions. Overall weighted root mean squares of 1.28 and 0.83 were achieved for fits in which the Euler expansion was used only for the rotational part of the Hamiltonian or for the rotational and spin-spin terms of the Hamiltonian, respectively. The resulting spectroscopic parameters allow for precise frequency predictions of astrophysically important rotational transitions of methylene.

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