NDLI: Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO

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Quantum chemical simulation of excited states of chlorophylls, bacteriochlorophylls and their complexes

Six-dimensional potential energy surface for H₂ at Ru(0001)

Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO

Electronic spectroscopy of the Ã¹A″← X̃¹A′ system of CDF

VUV photoabsorption spectroscopy of sulfur dioxide ice

Matrix isolation and computational study of the photochemistry of p-azidoaniline

Rate coefficients for the gas-phase reaction of OH radicals with dimethyl sulfide: temperature and O₂ partial pressure dependence

Mode-coupling study on the dynamics of hydrophobic hydration II: Aqueous solutions of benzene and rare gases

Platinum dissolution and deposition in the polymer electrolyte membrane of a PEM fuel cell as studied by potential cycling

Setup of a scanning near field infrared microscope (SNIM): Imaging of sub-surface nano-structures in gallium-doped silicon

Long distance electron transfer in cytochrome c oxidase immobilised on electrodes. A surface enhanced resonance Raman spectroscopic study

Morphology, ionic diffusion and applicability of novel polymer gel electrolytes with LiI/I₂

Influence of gas atmosphere and temperature on the conductivity and the photoconductivity of a TiO₂ single crystal in the surface region

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Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO

Content Provider	Royal Society of Chemistry (RSC)
Author	Kotsis, Konstantinos Rössler, Norbert Staemmler, Volker
Copyright Year	2006
Abstract	The Zn 2s and 2p core level binding energies of ZnO and a few Zn oxo compounds containing Zn in its oxidation state +2 were calculated by means of wave function based quantum chemical ab initio methods. The computations were performed at two levels of approximation. First, Hartree–Fock calculations were carried out for the ground state of the neutral systems yielding the “initial state” effects, i.e. the shifts of the core level binding energies due to the changes in the chemical environment of the Zn atom under consideration (Koopmans’ theorem level, KT). In the second step, Hartree–Fock calculations were performed for the core ionized states in order to account for the relaxation effects after ionization, i.e. for the “final state” effects (ΔSCF level). Scalar relativistic corrections and spin–orbit coupling were included in a “spin–orbit-coupling configuration interaction” (SOC-CI) treatment both at the KT and ΔSCF levels. In all Zn oxo compounds (Zn4O(formate)6, Zn4O(acetate)6 and several ZnO cubanes) small negative initial state shifts between −1.0 and 0.0 eV (relative to the free Zn atom) were found which are caused by the negative charges at the surrounding O atoms. The relaxation effects vary between −1.0 and −0.5 eV, such that the calculated total shifts are moderately negative (−1.5 to −0.5 eV). Embedded ZnO clusters of increasing size, ranging from Zn13O4 to Zn69O38, were used as models for bulk ZnO, the Zn 2s and 2p core level shifts calculated for these clusters being extrapolated to infinite cluster size. The calculations show that bulk ZnO has a rather large negative initial state shift of −2.1 ± 0.1 eV, due to the Madelung potential at the Zn atom, and a comparatively small relaxation contribution of −1.0 ± 0.1 eV. This yields a total shift of −3.1 ± 0.2 eV (both for 2s and 2p, relative to atomic Zn), which is in very good agreement with experiment, −2.9 ± 0.2 eV. The surprising experimental observation that the Zn 2s and 2p XPS peak positions are nearly identical in Zn metal and ZnO is explained by the fact that the sum of initial and final state effects is accidentally the same for the two systems though the individual contributions differ quite significantly: the initial and final state shifts amount to +2.4 and −5.1 eV for Zn metal vs. −2.1 and −1.0 eV for ZnO.
Starting Page	697
Ending Page	706
Page Count	10
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	8
Issue Number	6
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b512379h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Wave function Electronvolt Configuration interaction Koopmans Koopmans' theorem Ab initio quantum chemistry methods Fock Hartree\u2013Fock method Hartree Ionization Quantum mechanics KT Corporation Formate Aufbau principle Spin\u2013orbit interaction
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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