Valence band and Zn 3d energy levels in Me2Zn from photoelectron spectra and pseudopotential ab initio calculations: electric field gradients in gas phase Zn compounds

G. Michael Bancroft, David K. Creber, Mark A Ratner, Jules W. Moskowitz, Sid Topiol

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

The He I and X-ray photoelectron spectra of the valence levels and Zn 3d levels in Me2Zn have been recorded. The orbital ionization potentials are compared with those obtained from our ab initio pseudopotential calculation on Me2Zn. There is excellent agreement between predicted and observed values for the outer valence orbitals. The Zn 3d level in Me2Zn in split into five peaks due to the combined effect of spin-orbit splitting and crystal field splitting. The major part of the splitting is due to the asymmetric C02 crystal field term which transforms like the electric field gradient. The derived C02 terms for Me2Zn and ZnCl2 are -0.0169 ± 0.0007 eV and -0.011 eV respectively. The observed and calculated splitting confirms an electrostatic (rather than a bonding) origin. The C02 value for Me2Zn is consistent with that observed recently for Me2Cd.

Original languageEnglish
Pages (from-to)233-238
Number of pages6
JournalChemical Physics Letters
Volume50
Issue number2
DOIs
Publication statusPublished - Sep 1 1977

Fingerprint

Photoelectrons
Valence bands
Electron energy levels
pseudopotentials
photoelectrons
Gases
energy levels
Electric fields
vapor phases
valence
gradients
Crystals
crystal field theory
electric fields
Ionization potential
Electrostatics
orbitals
Orbits
X rays
ionization potentials

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Valence band and Zn 3d energy levels in Me2Zn from photoelectron spectra and pseudopotential ab initio calculations : electric field gradients in gas phase Zn compounds. / Bancroft, G. Michael; Creber, David K.; Ratner, Mark A; Moskowitz, Jules W.; Topiol, Sid.

In: Chemical Physics Letters, Vol. 50, No. 2, 01.09.1977, p. 233-238.

Research output: Contribution to journalArticle

@article{1c06758b608f4050bd9c8e6f7d292714,
title = "Valence band and Zn 3d energy levels in Me2Zn from photoelectron spectra and pseudopotential ab initio calculations: electric field gradients in gas phase Zn compounds",
abstract = "The He I and X-ray photoelectron spectra of the valence levels and Zn 3d levels in Me2Zn have been recorded. The orbital ionization potentials are compared with those obtained from our ab initio pseudopotential calculation on Me2Zn. There is excellent agreement between predicted and observed values for the outer valence orbitals. The Zn 3d level in Me2Zn in split into five peaks due to the combined effect of spin-orbit splitting and crystal field splitting. The major part of the splitting is due to the asymmetric C02 crystal field term which transforms like the electric field gradient. The derived C02 terms for Me2Zn and ZnCl2 are -0.0169 ± 0.0007 eV and -0.011 eV respectively. The observed and calculated splitting confirms an electrostatic (rather than a bonding) origin. The C02 value for Me2Zn is consistent with that observed recently for Me2Cd.",
author = "Bancroft, {G. Michael} and Creber, {David K.} and Ratner, {Mark A} and Moskowitz, {Jules W.} and Sid Topiol",
year = "1977",
month = "9",
day = "1",
doi = "10.1016/0009-2614(77)80170-X",
language = "English",
volume = "50",
pages = "233--238",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "2",

}

TY - JOUR

T1 - Valence band and Zn 3d energy levels in Me2Zn from photoelectron spectra and pseudopotential ab initio calculations

T2 - electric field gradients in gas phase Zn compounds

AU - Bancroft, G. Michael

AU - Creber, David K.

AU - Ratner, Mark A

AU - Moskowitz, Jules W.

AU - Topiol, Sid

PY - 1977/9/1

Y1 - 1977/9/1

N2 - The He I and X-ray photoelectron spectra of the valence levels and Zn 3d levels in Me2Zn have been recorded. The orbital ionization potentials are compared with those obtained from our ab initio pseudopotential calculation on Me2Zn. There is excellent agreement between predicted and observed values for the outer valence orbitals. The Zn 3d level in Me2Zn in split into five peaks due to the combined effect of spin-orbit splitting and crystal field splitting. The major part of the splitting is due to the asymmetric C02 crystal field term which transforms like the electric field gradient. The derived C02 terms for Me2Zn and ZnCl2 are -0.0169 ± 0.0007 eV and -0.011 eV respectively. The observed and calculated splitting confirms an electrostatic (rather than a bonding) origin. The C02 value for Me2Zn is consistent with that observed recently for Me2Cd.

AB - The He I and X-ray photoelectron spectra of the valence levels and Zn 3d levels in Me2Zn have been recorded. The orbital ionization potentials are compared with those obtained from our ab initio pseudopotential calculation on Me2Zn. There is excellent agreement between predicted and observed values for the outer valence orbitals. The Zn 3d level in Me2Zn in split into five peaks due to the combined effect of spin-orbit splitting and crystal field splitting. The major part of the splitting is due to the asymmetric C02 crystal field term which transforms like the electric field gradient. The derived C02 terms for Me2Zn and ZnCl2 are -0.0169 ± 0.0007 eV and -0.011 eV respectively. The observed and calculated splitting confirms an electrostatic (rather than a bonding) origin. The C02 value for Me2Zn is consistent with that observed recently for Me2Cd.

UR - http://www.scopus.com/inward/record.url?scp=0041950114&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0041950114&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(77)80170-X

DO - 10.1016/0009-2614(77)80170-X

M3 - Article

AN - SCOPUS:0041950114

VL - 50

SP - 233

EP - 238

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 2

ER -