High resolution inner-shell spectroscopy and ab initio CI calculations on TiCl4 and isoelectronic molecules

G. Fronzoni; M. Coreno; M. de Simone; P. Franceschi; C. Furlani; S. Furlan; K. C. Prince; M. Stener; P. Decleva

doi:10.1039/B302805B

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High resolution inner-shell spectroscopy and ab initio CI calculations on TiCl₄ and isoelectronic molecules†

G. Fronzoni,*^a M. Coreno,^cf M. de Simone,^b P. Franceschi,^e C. Furlani,^b S. Furlan,^a K. C. Prince,^df M. Stener^a and P. Decleva^a

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* Corresponding authors

^a Dipartimento di Scienze Chimiche, Università di Trieste ed Unità INSTM, Trieste, Italy
E-mail: fronzoni@univ.trieste.it
Fax: +39 040 558 3903

^b Dipartimento di Fisica, Università di Roma Tre ed Unità INSTM, Roma, Italy

^c CNR - IMIP, Montelibretti, Trieste, Italy

^d Sincrotrone Trieste scpA, Trieste, Italy

^e Dipartimento di Fisica, Università degli Studi di Trento and Unità INFM, Povo, Italy

^f Laboratorio Nazionale TASC, INFM, Basovizza (Trieste), Italy

Abstract

Inner-shell excitation spectra of gas phase TiCl₄, VOCl₃ and CrO₂Cl₂ have been recorded in the Cl 2p and O 1s edge regions. The assignment of the core excitations is based on ab initio calculations in the relaxed 1h–1p CI scheme. The computational approach has provided excitation energy patterns and photoabsorption oscillator strengths in satisfactory agreement with the experimental spectra, indicating the reliability of the theoretical model. The calculations are extended also to the compound MnO₃Cl and to the Cl 1s core excitation spectra of the whole series of molecules. The interpretation of the final excited states in terms of orbital composition is also discussed as well as the spectral variations along the series with the progressive substitution of the chlorine atom with the oxygen atom.

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Article information

DOI: https://doi.org/10.1039/B302805B
Article type: Paper
Submitted: 10 Mar 2003
Accepted: 07 May 2003
First published: 29 May 2003

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Phys. Chem. Chem. Phys., 2003,5, 2758-2769

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High resolution inner-shell spectroscopy and ab initio CI calculations on TiCl₄ and isoelectronic molecules

G. Fronzoni, M. Coreno, M. de Simone, P. Franceschi, C. Furlani, S. Furlan, K. C. Prince, M. Stener and P. Decleva, Phys. Chem. Chem. Phys., 2003, 5, 2758 DOI: 10.1039/B302805B

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