Ab initio, Xα and IEHT Mo calculations of Mössbauer spectroscopy parameters for iron carbonyls

A. Sawaryn; L. P. Aldridge; R. Bläs; V. R. Marathe; A. X. Trautwein

doi:10.1007/BF02399473

Ab initio, Xα and IEHT Mo calculations of Mössbauer spectroscopy parameters for iron carbonyls

A. Sawaryn^*, L. P. Aldridge, R. Bläs, V. R. Marathe, A. X. Trautwein

^*Corresponding author for this work

Institute of Physics

8 Citations (Scopus)

Abstract

Calculations of charge density and the electric field gradient tensor at the iron nucleus by means of ab initio LCAO SCF, MS-X_α, SCC-X_α and IEHT methods for iron carbonyls Fe(CO)n, n=1-5, are presented. The calculated EFG values for the closed-shell molecule Fe(CO)5 show reasonable agreement with experiment while the values obtained for the open-shell molecules Fe(CO)n, n=1-4, significantly depend on the calculational method. Ab initio results, though using a minimal basis set, are closer to experimental data than X_α and IEHT results.

Original language	English
Journal	Hyperfine Interactions
Volume	29
Issue number	1-4
Pages (from-to)	1303-1306
Number of pages	4
ISSN	0304-3843
DOIs	https://doi.org/10.1007/BF02399473
Publication status	Published - 01.02.1986

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10.1007/BF02399473

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@article{931a3bfb4e674ab5a037fa53d6b6c551,

title = "Ab initio, Xα and IEHT Mo calculations of M{\"o}ssbauer spectroscopy parameters for iron carbonyls",

abstract = "Calculations of charge density and the electric field gradient tensor at the iron nucleus by means of ab initio LCAO SCF, MS-Xα, SCC-Xα and IEHT methods for iron carbonyls Fe(CO)n, n=1-5, are presented. The calculated EFG values for the closed-shell molecule Fe(CO)5 show reasonable agreement with experiment while the values obtained for the open-shell molecules Fe(CO)n, n=1-4, significantly depend on the calculational method. Ab initio results, though using a minimal basis set, are closer to experimental data than Xα and IEHT results.",

author = "A. Sawaryn and Aldridge, \{L. P.\} and R. Bl{\"a}s and Marathe, \{V. R.\} and Trautwein, \{A. X.\}",

year = "1986",

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doi = "10.1007/BF02399473",

language = "English",

volume = "29",

pages = "1303--1306",

journal = "Hyperfine Interactions",

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T1 - Ab initio, Xα and IEHT Mo calculations of Mössbauer spectroscopy parameters for iron carbonyls

AU - Sawaryn, A.

AU - Aldridge, L. P.

AU - Bläs, R.

AU - Marathe, V. R.

AU - Trautwein, A. X.

PY - 1986/2/1

Y1 - 1986/2/1

N2 - Calculations of charge density and the electric field gradient tensor at the iron nucleus by means of ab initio LCAO SCF, MS-Xα, SCC-Xα and IEHT methods for iron carbonyls Fe(CO)n, n=1-5, are presented. The calculated EFG values for the closed-shell molecule Fe(CO)5 show reasonable agreement with experiment while the values obtained for the open-shell molecules Fe(CO)n, n=1-4, significantly depend on the calculational method. Ab initio results, though using a minimal basis set, are closer to experimental data than Xα and IEHT results.

AB - Calculations of charge density and the electric field gradient tensor at the iron nucleus by means of ab initio LCAO SCF, MS-Xα, SCC-Xα and IEHT methods for iron carbonyls Fe(CO)n, n=1-5, are presented. The calculated EFG values for the closed-shell molecule Fe(CO)5 show reasonable agreement with experiment while the values obtained for the open-shell molecules Fe(CO)n, n=1-4, significantly depend on the calculational method. Ab initio results, though using a minimal basis set, are closer to experimental data than Xα and IEHT results.

UR - https://www.scopus.com/pages/publications/0542434315

U2 - 10.1007/BF02399473

DO - 10.1007/BF02399473

M3 - Journal articles

AN - SCOPUS:0542434315

SN - 0304-3843

VL - 29

SP - 1303

EP - 1306

JO - Hyperfine Interactions

JF - Hyperfine Interactions

IS - 1-4

ER -

Ab initio, Xα and IEHT Mo calculations of Mössbauer spectroscopy parameters for iron carbonyls

Abstract

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