Application of the DFT based embedding scheme using explicit functional of the kinetic energy to determine the spin-density of Mg+ embedded in Ne and Ar matrices

Wesolowski, Tomasz Adam

doi:10.1016/S0009-2614(99)00745-9

Scientific article

English

Application of the DFT based embedding scheme using explicit functional of the kinetic energy to determine the spin-density of Mg+ embedded in Ne and Ar matrices

Contributors

Wesolowski, Tomasz Adam

Published in

Chemical physics letters, vol. 311, no. 1-2, p. 87-92

Publication date

1999

Abstract

The formalism of the Kohn–Sham equations with constrained electron density is extended to the spin-polarized case. The isotropic hyperfine coupling constants (Aiso(Mg)) of Mg+ embedded in a Ne or Ar matrix represented using a cluster are calculated and compared to that of free Mg+. For the largest basis set used, the calculated values (222.9 and 210.4 gauss for Ar and Ne, respectively) agree with experimental measurements (222.4 and 211.6). The shifts of Aiso(Mg) relative to the values for free Mg+ are rather basis-set-independent.

UNIGE affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

UNIGE research groups

Groupe Wesolowski

Citation (ISO format)

WESOLOWSKI, Tomasz Adam. Application of the DFT based embedding scheme using explicit functional of the kinetic energy to determine the spin-density of Mg+ embedded in Ne and Ar matrices. In: Chemical physics letters, 1999, vol. 311, n° 1-2, p. 87–92. doi: 10.1016/S0009-2614(99)00745-9

Identifiers

PID : unige:2939
DOI : 10.1016/S0009-2614(99)00745-9

Additional URL for this publication

http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TFN-3XGFV8V-G-1N&_cdi=5231&_orig=browse&_coverDate=09%2F17%2F1999&_sk=996889998&wchp=dGLStV-lSzBS&_acct=C000043220&_version=1&_userid=779890&md5=7e915e168d8b1f4b6409c65f225ccd75&ie=f.pdf

Journal ISSN

0009-2614

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Creation

21/09/2009 16:10:06

First validation

21/09/2009 16:10:06

Update

14/03/2023 15:12:31

Status update

14/03/2023 15:12:31

Last indexation

29/10/2024 12:05:38

Application of the DFT based embedding scheme using explicit functional of the kinetic energy to determine the spin-density of Mg+ embedded in Ne and Ar matrices

Contributors

Published in

Publication date

Abstract

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

Identifiers

Additional URL for this publication

Journal ISSN

Technical informations

Creation

First validation

Update

Status update

Last indexation