Single photon simultaneous K-shell ionization and K-shell excitation. I. Theoretical model applied to the interpretation of experimental results on H2O

S Carniato; P Selles; L Andric; J Palaudoux; F Penent; M Žitnik; K Bučar; M Nakano; Y Hikosaka; K Ito; P Lablanquie

doi:10.1063/1.4904273

Single photon simultaneous K-shell ionization and K-shell excitation. I. Theoretical model applied to the interpretation of experimental results on H2O

J Chem Phys. 2015 Jan 7;142(1):014307. doi: 10.1063/1.4904273.

Authors

S Carniato¹, P Selles¹, L Andric¹, J Palaudoux¹, F Penent¹, M Žitnik², K Bučar², M Nakano³, Y Hikosaka⁴, K Ito⁵, P Lablanquie¹

Affiliations

¹ Laboratoire de Chimie Physique-Matière et Rayonnement, UMR 7614, Sorbonne Université, UPMC University Paris 6, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05, France.
² Jozef Stefan Institute, P.O. Box 3000, SI-1001 Ljubljana, Slovenia.
³ Department of Chemistry, Tokyo Institute of Technology, Meguro-ku, Tokyo 152-8551, Japan.
⁴ Department of Environmental Science, Niigata University, Niigata 950-2181, Japan.
⁵ Institute of Materials Structure Science, Photon Factory, Tsukuba, Ibaraki 305-0801, Japan.

PMID: 25573561
DOI: 10.1063/1.4904273

Abstract

We present in detail a theoretical model that provides absolute cross sections for simultaneous core-ionization core-excitation (K(-2)V) and compare its predictions with experimental results obtained on the water molecule after photoionization by synchrotron radiation. Two resonances of different symmetries are assigned in the main K(-2)V peak and comparable contributions from monopolar (direct shake-up) and dipolar (conjugate shake-up) core-valence excitations are identified. The main peak is observed with a much greater width than the total experimental resolution. This broadening is the signature of nuclear dynamics.