THEORETICAL CALCULATION OF BONDING, SHAKEUP ENERGIES, AND SHAKEUP INTENSITIES IN NI(CO)4

被引：41

作者：

LOUBRIEL, G

机构：

[1] Department of Physics, University of Pennsylvania, Philadelphia

来源：

PHYSICAL REVIEW B | 1979年 / 20卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.20.5339

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report the results of first-principles calculations of shakeup energies and shakeup intensities for the photoelectron spectra of carbonyls. The bonding of CO in Ni(CO)4 and the mechanism by which core holes produced by the photoexcitation are screened are discussed. The calculations are based on the self-consistent-field (SCF)-Xα multiple-scattering theory. © 1979 The American Physical Society.

引用

页码：5339 / 5344

页数：6

共 23 条

[1] INTERPRETATION OF HIGH-ENERGY PHOTOELECTRON SPECTRA SATELLITE PEAKS BY SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS
AARONS, LJ
GUEST, MF
HILLIER, IH
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1972, 68 (11): : 1866 - +
[2] ELECTRONIC-STRUCTURE OF TRANSITION-METAL CARBONYL-COMPLEXES - COMPARISON OF HARTREE-FOCK-SLATER CALCULATIONS WITH UV PHOTOELECTRON-SPECTRA AND IR AND RAMAN DATA
BAERENDS, EJ
ROS, P
[J]. MOLECULAR PHYSICS, 1975, 30 (06) : 1735 - 1747
[3] LOCALIZED AND DELOCALIZED 1S HOLE STATES OF O2+ MOLECULAR ION
BAGUS, PS
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (01) : 224 - &
[4] SHAKE-UP SATELLITE STRUCTURE IN X-RAY PHOTOELECTRON-SPECTRA (ESCA) OF METAL HEXACARBONYLS
BANCROFT, GM
BOYD, BD
CREBER, DK
[J]. INORGANIC CHEMISTRY, 1978, 17 (04) : 1008 - 1013
[5] Barber M, 1971, CHEM PHYS LETT, V9, P570, DOI 10.1016/0009-2614(71)85128-X
[6] CARLSON TA, 1971, J PHYS-PARIS, V32, P76
[7] RECENT PROGRESS IN ESCA STUDIES OF GASES
GELIUS, U
[J]. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1974, 5 (NOV-D) : 985 - 1057
[8] PLASMON EFFECTS ON CORE LEVEL SPECTRA OF ADSORBATES
GUNNARSSON, O
SCHONHAMMER, K
[J]. SOLID STATE COMMUNICATIONS, 1978, 26 (03) : 147 - 150
[9] CO ON CU(100)-EXPLANATION OF 3-PEAK STRUCTURE IN X-RAY-PHOTOEMISSION-SPECTROSCOPY CORE SPECTRUM
GUNNARSSON, O
SCHONHAMMER, K
[J]. PHYSICAL REVIEW LETTERS, 1978, 41 (23) : 1608 - 1612
[10] AB-INITIO MOLECULAR-ORBITAL CALCULATIONS OF TRANSITION-METAL COMPLEXES .1. ELECTRONIC-STRUCTURE OF NICKEL TETRACARBONYL AND CHROMIUM HEXACARBONYL
HILLIER, IH
SAUNDERS, VR
[J]. MOLECULAR PHYSICS, 1971, 22 (06) : 1025 - &

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