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A calculation of the optical and X–ray photoemission transitions of K 2 PtCI 4
Author(s) -
Messmer R. P.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560070745
Subject(s) - atomic physics , excited state , ionization , excitation , ground state , x ray photoelectron spectroscopy , singlet state , inverse photoemission spectroscopy , planar , chemistry , field (mathematics) , electronic structure , angle resolved photoemission spectroscopy , physics , computational chemistry , nuclear magnetic resonance , quantum mechanics , ion , computer graphics (images) , organic chemistry , mathematics , computer science , pure mathematics
The self–consistent–field–Xa scattered–wave (scF–Xa–sw) method can be used in conjunction with the transition–state concept to obtain the excitation energies for transitions between the ground state and various singlet and triplet excited states of square planar metal complexes. The results of such calculations for PtCI 4 − are presented as well as a comparison between calculated ionization energies and recent X–ray photoemission (xps or esca) data for this system.