Electronic structure of Fe in some minerals, derived from iterative extended Huckel theory (IEHT), multiple scattering Xalpha (MS-Xalpha ) calculations, and Mossbauer measurements.

L. P. Aldridge; E. Bill; R. Blas; S. Lauer; V. R. Marathe; A. Sawaryn; A. X. Trautwein; H. Winkler

Electronic structure of Fe in some minerals, derived from iterative extended Huckel theory (IEHT), multiple scattering Xalpha (MS-Xalpha ) calculations, and Mossbauer measurements.

L. P. Aldridge, E. Bill, R. Blas, S. Lauer, V. R. Marathe, A. Sawaryn, A. X. Trautwein, H. Winkler

Institut für Physik

Abstract

Optical transitions and the Mossbauer parameters of isomer shift and quadrupole splitting have been compared with corresponding values computed from molecular orbital cluster calculations for ferric and ferrous ions in several minerals. Two molecular orbital methods - the iterative extended Huckel theory (IEHT) and the multiple scattering Xalpha (MS-Xalpha ) method - are compared.-J.A.Z.

Originalsprache	Englisch
Zeitschrift	American Mineralogist
Jahrgang	71
Ausgabenummer	7-8
Seiten (von - bis)	1015-1021
Seitenumfang	7
ISSN	0003-004X
Publikationsstatus	Veröffentlicht - 01.01.1986

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title = "Electronic structure of Fe in some minerals, derived from iterative extended Huckel theory (IEHT), multiple scattering Xalpha (MS-Xalpha ) calculations, and Mossbauer measurements.",

abstract = "Optical transitions and the Mossbauer parameters of isomer shift and quadrupole splitting have been compared with corresponding values computed from molecular orbital cluster calculations for ferric and ferrous ions in several minerals. Two molecular orbital methods - the iterative extended Huckel theory (IEHT) and the multiple scattering Xalpha (MS-Xalpha ) method - are compared.-J.A.Z.",

author = "Aldridge, {L. P.} and E. Bill and R. Blas and S. Lauer and Marathe, {V. R.} and A. Sawaryn and Trautwein, {A. X.} and H. Winkler",

year = "1986",

month = jan,

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language = "English",

volume = "71",

pages = "1015--1021",

journal = "American Mineralogist",

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Electronic structure of Fe in some minerals, derived from iterative extended Huckel theory (IEHT), multiple scattering Xalpha (MS-Xalpha ) calculations, and Mossbauer measurements. / Aldridge, L. P.; Bill, E.; Blas, R. et al.
in: American Mineralogist, Jahrgang 71, Nr. 7-8, 01.01.1986, S. 1015-1021.

Publikation: Beiträge in Fachzeitschriften › Zeitschriftenaufsätze › Forschung › Begutachtung

TY - JOUR

T1 - Electronic structure of Fe in some minerals, derived from iterative extended Huckel theory (IEHT), multiple scattering Xalpha (MS-Xalpha ) calculations, and Mossbauer measurements.

AU - Aldridge, L. P.

AU - Bill, E.

AU - Blas, R.

AU - Lauer, S.

AU - Marathe, V. R.

AU - Sawaryn, A.

AU - Trautwein, A. X.

AU - Winkler, H.

PY - 1986/1/1

Y1 - 1986/1/1

N2 - Optical transitions and the Mossbauer parameters of isomer shift and quadrupole splitting have been compared with corresponding values computed from molecular orbital cluster calculations for ferric and ferrous ions in several minerals. Two molecular orbital methods - the iterative extended Huckel theory (IEHT) and the multiple scattering Xalpha (MS-Xalpha ) method - are compared.-J.A.Z.

AB - Optical transitions and the Mossbauer parameters of isomer shift and quadrupole splitting have been compared with corresponding values computed from molecular orbital cluster calculations for ferric and ferrous ions in several minerals. Two molecular orbital methods - the iterative extended Huckel theory (IEHT) and the multiple scattering Xalpha (MS-Xalpha ) method - are compared.-J.A.Z.

UR - http://www.scopus.com/inward/record.url?scp=0022887702&partnerID=8YFLogxK

M3 - Journal articles

AN - SCOPUS:0022887702

SN - 0003-004X

VL - 71

SP - 1015

EP - 1021

JO - American Mineralogist

JF - American Mineralogist

IS - 7-8

ER -