Core state vibrational excitations and symmetry breaking in the CK and OK emission spectra of CO2
- 15 April 1982
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 76 (8), 3928-3932
- https://doi.org/10.1063/1.443509
Abstract
The CK and OK emission spectra of gaseous CO2 have been recorded in high resolution. From a Franck–Condon fit to the vibrational structure of the spectra, it is shown that C1s ionization leads to a bond length shortening of 2.0 pm, while O1s ionization mainly results in a displacement of the carbon atom of 5 pm, thereby breaking the D∞h symmetry of the molecule. The high resolution allowed the natural lifetime width of the O1s vacancy state to be determined to 0.07 eV and by the use of an accurate calibration procedure the adiabatic x‐ray transition energies were determined. These energies were used to obtain accurate binding energies of the core electrons. The O1s binding energies in CO2 were determined to 297.651 and 541.07 eV, respectively.Keywords
This publication has 9 references indexed in Scilit:
- Ab initio Hartree-Fock calculations of molecular X-ray intensities. Validity of one-center approximationsTheoretical Chemistry Accounts, 1981
- Vibrational excitations in soft x-ray emission and core ESCA spectra of NH3The Journal of Chemical Physics, 1980
- The influence of finite lifetime of electronic states on the vibrational structure of molecular electronic spectraChemical Physics, 1979
- X-ray spectra and core hole energy curves of some diatomic moleculesChemical Physics, 1979
- Valence Electron Structure of the SF6and CS2Molecules, Studied in High Resolution X-ray EmissionPhysica Scripta, 1978
- Vibronic coupling and symmetry breaking in core electron ionizationChemical Physics, 1977
- Theoretical aspects of the core and valence ionized states of CO2Chemical Physics, 1977
- A Note on the Overlap Integral of two Harmonic Oscillator Wave FunctionsZeitschrift für Naturforschung A, 1959
- Relative Transition Probabilities in Band Systems of Diatomic MoleculesMonthly Notices of the Royal Astronomical Society, 1952