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

Institute of Physics

New Zealand Department of Scientific and Industrial Research

4 Citations (Scopus)

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.

Original language	English
Journal	American Mineralogist
Volume	71
Issue number	7-8
Pages (from-to)	1015-1021
Number of pages	7
ISSN	0003-004X
Publication status	Published - 01.01.1986

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@article{9cecd24ab7044550aec2518d5c69f228,

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,

day = "1",

language = "English",

volume = "71",

pages = "1015--1021",

journal = "American Mineralogist",

issn = "0003-004X",

publisher = "Walter de Gruyter GmbH",

number = "7-8",

}

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, Vol. 71, No. 7-8, 01.01.1986, p. 1015-1021.

Research output: Journal Articles › Journal articles › Research › peer-review

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 - https://www.scopus.com/pages/publications/0022887702

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 -

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

Abstract

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