A Stieltjes imaging method for the calculation of molecular Auger transition rates within Wentzel's ansatz is devised and numerically applied to the Auger emission spectrum of water vapor. Continuum orbitals are solved in the anisotropic field of the doubly ionized molecule using an extended set of L2 integrable basis functions. The effects on the Auger rates of nonorthogonality between the bound orbitals (electronic relaxation) as well as of hole mixing due to the interaction of the residual final states are numerically evaluated and discussed. Comparisons are made with a previously devised atomic decomposition scheme and with experiment. The summation of Auger channel rates gives a value of 0.15 eV for the lifetime broadening of the core-hole state of water.
STIELTJES IMAGING METHOD FOR MOLECULAR AUGER TRANSITION RATES - APPLICATION TO THE AUGER SPECTRUM OF WATER
CARRAVETTA V;
1987
Abstract
A Stieltjes imaging method for the calculation of molecular Auger transition rates within Wentzel's ansatz is devised and numerically applied to the Auger emission spectrum of water vapor. Continuum orbitals are solved in the anisotropic field of the doubly ionized molecule using an extended set of L2 integrable basis functions. The effects on the Auger rates of nonorthogonality between the bound orbitals (electronic relaxation) as well as of hole mixing due to the interaction of the residual final states are numerically evaluated and discussed. Comparisons are made with a previously devised atomic decomposition scheme and with experiment. The summation of Auger channel rates gives a value of 0.15 eV for the lifetime broadening of the core-hole state of water.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
