Ab initio calculations of electronic g-factors by means of multiconfiguration response theory

Olav Vahtras; Boris Minaev; Hans Ågren

doi:10.1016/S0009-2614(97)01169-X

Ab initio calculations of electronic g-factors by means of multiconfiguration response theory

Olav Vahtras^*
, Boris Minaev
, Hans Ågren

^*Corresponding author for this work

Linköping University

Research output: Contribution to journal › Article › peer-review

97 Scopus citations

Abstract

A response theory algorithm is derived for calculations of the second-order contribution to the electronic g-tensor, that is the combined perturbation of the orbital Zeeman effect and spin-orbit coupling, for single- and multiconfiguration reference states. Sample calculations are carried out for the NH and O₂ molecules, comparing with experimental data and testing different parametrizations of the wavefunctions.

Original language	English
Pages (from-to)	186-192
Number of pages	7
Journal	Chemical Physics Letters
Volume	281
Issue number	1-3
DOIs	https://doi.org/10.1016/S0009-2614(97)01169-X
State	Published - 19 Dec 1997
Externally published	Yes

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10.1016/S0009-2614(97)01169-X

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@article{3960783496624d05a596a8c7b351d5ad,

title = "Ab initio calculations of electronic g-factors by means of multiconfiguration response theory",

abstract = "A response theory algorithm is derived for calculations of the second-order contribution to the electronic g-tensor, that is the combined perturbation of the orbital Zeeman effect and spin-orbit coupling, for single- and multiconfiguration reference states. Sample calculations are carried out for the NH and O2 molecules, comparing with experimental data and testing different parametrizations of the wavefunctions.",

author = "Olav Vahtras and Boris Minaev and Hans {\AA}gren",

year = "1997",

month = dec,

day = "19",

doi = "10.1016/S0009-2614(97)01169-X",

language = "英语",

volume = "281",

pages = "186--192",

journal = "Chemical Physics Letters",

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T1 - Ab initio calculations of electronic g-factors by means of multiconfiguration response theory

AU - Vahtras, Olav

AU - Minaev, Boris

AU - Ågren, Hans

PY - 1997/12/19

Y1 - 1997/12/19

N2 - A response theory algorithm is derived for calculations of the second-order contribution to the electronic g-tensor, that is the combined perturbation of the orbital Zeeman effect and spin-orbit coupling, for single- and multiconfiguration reference states. Sample calculations are carried out for the NH and O2 molecules, comparing with experimental data and testing different parametrizations of the wavefunctions.

AB - A response theory algorithm is derived for calculations of the second-order contribution to the electronic g-tensor, that is the combined perturbation of the orbital Zeeman effect and spin-orbit coupling, for single- and multiconfiguration reference states. Sample calculations are carried out for the NH and O2 molecules, comparing with experimental data and testing different parametrizations of the wavefunctions.

UR - https://www.scopus.com/pages/publications/0031579001

U2 - 10.1016/S0009-2614(97)01169-X

DO - 10.1016/S0009-2614(97)01169-X

M3 - 文章

AN - SCOPUS:0031579001

SN - 0009-2614

VL - 281

SP - 186

EP - 192

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Ab initio calculations of electronic g-factors by means of multiconfiguration response theory

Abstract

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