Density functional calculation of core-electron binding energies of transition metal carbonyl and nitrosyl complexes

Ching Han Hu, Delano P. Chong

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Our recent procedure of the unrestricted generalized transition state (uGTS) model for density functional calculations of core-electron binding energies has been applied to seven carbonyl and nitrosyl inorganic complexes: Fe(CO)5, Ni(CO)4, Mn(CO)4NO, Co(CO)3NO, Fe(CO)2(NO)2, Mn(NO)3CO and Cr(NO)4. The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). The cc-pVTZ basis set was used for the calculation of neutral molecules, while for the partial cation created in the uGTS approach we scaled the cc-pVTZ basis set using a procedure based on Clementi and Raimondi's rules for atomic screening. The average absolute deviation of the calculated core-electron binding energy from experiment is 0.28 eV.

Original languageEnglish
Pages (from-to)733-736
Number of pages4
JournalChemical Physics Letters
Volume262
Issue number6
DOIs
Publication statusPublished - 1996 Nov 29

Fingerprint

Carbon Monoxide
Binding energy
Transition metals
Density functional theory
binding energy
transition metals
Electrons
electrons
screening
deviation
cations
Cations
molecules
Screening
Molecules
Experiments

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

@article{d41524e89fec40428464edfcaa732bf5,
title = "Density functional calculation of core-electron binding energies of transition metal carbonyl and nitrosyl complexes",
abstract = "Our recent procedure of the unrestricted generalized transition state (uGTS) model for density functional calculations of core-electron binding energies has been applied to seven carbonyl and nitrosyl inorganic complexes: Fe(CO)5, Ni(CO)4, Mn(CO)4NO, Co(CO)3NO, Fe(CO)2(NO)2, Mn(NO)3CO and Cr(NO)4. The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). The cc-pVTZ basis set was used for the calculation of neutral molecules, while for the partial cation created in the uGTS approach we scaled the cc-pVTZ basis set using a procedure based on Clementi and Raimondi's rules for atomic screening. The average absolute deviation of the calculated core-electron binding energy from experiment is 0.28 eV.",
author = "Hu, {Ching Han} and Chong, {Delano P.}",
year = "1996",
month = "11",
day = "29",
doi = "10.1016/S0009-2614(96)01123-2",
language = "English",
volume = "262",
pages = "733--736",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "6",

}

Density functional calculation of core-electron binding energies of transition metal carbonyl and nitrosyl complexes. / Hu, Ching Han; Chong, Delano P.

In: Chemical Physics Letters, Vol. 262, No. 6, 29.11.1996, p. 733-736.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Density functional calculation of core-electron binding energies of transition metal carbonyl and nitrosyl complexes

AU - Hu, Ching Han

AU - Chong, Delano P.

PY - 1996/11/29

Y1 - 1996/11/29

N2 - Our recent procedure of the unrestricted generalized transition state (uGTS) model for density functional calculations of core-electron binding energies has been applied to seven carbonyl and nitrosyl inorganic complexes: Fe(CO)5, Ni(CO)4, Mn(CO)4NO, Co(CO)3NO, Fe(CO)2(NO)2, Mn(NO)3CO and Cr(NO)4. The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). The cc-pVTZ basis set was used for the calculation of neutral molecules, while for the partial cation created in the uGTS approach we scaled the cc-pVTZ basis set using a procedure based on Clementi and Raimondi's rules for atomic screening. The average absolute deviation of the calculated core-electron binding energy from experiment is 0.28 eV.

AB - Our recent procedure of the unrestricted generalized transition state (uGTS) model for density functional calculations of core-electron binding energies has been applied to seven carbonyl and nitrosyl inorganic complexes: Fe(CO)5, Ni(CO)4, Mn(CO)4NO, Co(CO)3NO, Fe(CO)2(NO)2, Mn(NO)3CO and Cr(NO)4. The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). The cc-pVTZ basis set was used for the calculation of neutral molecules, while for the partial cation created in the uGTS approach we scaled the cc-pVTZ basis set using a procedure based on Clementi and Raimondi's rules for atomic screening. The average absolute deviation of the calculated core-electron binding energy from experiment is 0.28 eV.

UR - http://www.scopus.com/inward/record.url?scp=0030606173&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0030606173&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(96)01123-2

DO - 10.1016/S0009-2614(96)01123-2

M3 - Article

AN - SCOPUS:0030606173

VL - 262

SP - 733

EP - 736

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 6

ER -