Study of infrared emission spectroscopy for the B 1Δg- A 1Πu and B ′1Σg +- A 1Πu systems of C2

Wang Chen, Kentarou Kawaguchi, Peter F. Bernath, Jian Tang

Research output: Contribution to journalArticle

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Abstract

Thirteen bands for the B1Δg-A1Πu system and eleven bands for the B′1Σg +-A1Πu system of C2 were identified in the Fourier transform infrared emission spectra of hydrocarbon discharges. The B′1Σg + v = 4 and the B1Δg v = 6, 7, and 8 vibrational levels involved in nine bands were studied for the first time. A direct global analysis with Dunham parameters was carried out satisfactorily for the B1Δg-A1Πu system except for a small perturbation in the B1Δg v = 6 level. The calculated rovibrational term energies up to B1Δg v = 12 showed that the level crossing between the B1Δg and d3Πg states is responsible for many of the prominent perturbations in the Swan system observed previously. Nineteen forbidden transitions of the B1Δg-a3Πu transition were identified and the off-diagonal spin-orbit interaction constant AdB between d3Πg and B1Δg was derived as 8.3(1) cm-1. For the B′1Σg +-A1Πu system, only individual band analyses for each vibrational level in the B′1Σg + state could be done satisfactorily and Dunham parameters obtained from these effective parameters showed that the anharmonic vibrational constant ωexe is anomalously small (nearly zero). Inspection of the RKR (Rydberg-Klein-Rees) potential curves for the B′1Σg + and X1Σg + states revealed that an avoided crossing or nearly avoided crossing may occur around 30 000 cm-1, which is responsible for the anomalous molecular constants in these two states.

Original languageEnglish
Article number064301
JournalThe Journal of Chemical Physics
Volume144
Issue number6
DOIs
Publication statusPublished - 2016

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Emission spectroscopy
Hydrocarbons
Infrared spectroscopy
Fourier transforms
Orbits
Inspection
Infrared radiation
spectroscopy
perturbation
forbidden transitions
spin-orbit interactions
inspection
emission spectra
infrared spectra
hydrocarbons
curves
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Study of infrared emission spectroscopy for the B 1Δg- A 1Πu and B ′1Σg +- A 1Πu systems of C2 . / Chen, Wang; Kawaguchi, Kentarou; Bernath, Peter F.; Tang, Jian.

In: The Journal of Chemical Physics, Vol. 144, No. 6, 064301, 2016.

Research output: Contribution to journalArticle

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AB - Thirteen bands for the B1Δg-A1Πu system and eleven bands for the B′1Σg +-A1Πu system of C2 were identified in the Fourier transform infrared emission spectra of hydrocarbon discharges. The B′1Σg + v = 4 and the B1Δg v = 6, 7, and 8 vibrational levels involved in nine bands were studied for the first time. A direct global analysis with Dunham parameters was carried out satisfactorily for the B1Δg-A1Πu system except for a small perturbation in the B1Δg v = 6 level. The calculated rovibrational term energies up to B1Δg v = 12 showed that the level crossing between the B1Δg and d3Πg states is responsible for many of the prominent perturbations in the Swan system observed previously. Nineteen forbidden transitions of the B1Δg-a3Πu transition were identified and the off-diagonal spin-orbit interaction constant AdB between d3Πg and B1Δg was derived as 8.3(1) cm-1. For the B′1Σg +-A1Πu system, only individual band analyses for each vibrational level in the B′1Σg + state could be done satisfactorily and Dunham parameters obtained from these effective parameters showed that the anharmonic vibrational constant ωexe is anomalously small (nearly zero). Inspection of the RKR (Rydberg-Klein-Rees) potential curves for the B′1Σg + and X1Σg + states revealed that an avoided crossing or nearly avoided crossing may occur around 30 000 cm-1, which is responsible for the anomalous molecular constants in these two states.

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