Calculated paramagnetic hyperfine structure of pentagonal bipyramid Ag7 cluster

Ramiro Arratia-Pérez; Lucía Hernández-Acevedo; Luis Alvarez-Thon

doi:10.1063/1.475990

Calculated paramagnetic hyperfine structure of pentagonal bipyramid Ag₇ cluster

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo, Luis Alvarez-Thon

Exact Sciences School

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

19 Citations (Scopus)

Abstract

Symmetry-adapted angular momentum basis functions have been generated for the D_5h* molecular double point group to obtain the self-consistent Dirac cluster wave function Φ and the Dirac cluster orbitals. Once Φ is obtained, we proceed throughout a relativistic first-order perturbation procedure to calculate the magnetic hyperfine tensors of the Ag₇ cluster. The calculated spin distribution and magnetic hyperfine tensors fully support the ESR assignment made by Weltner et al. of a cluster composed of seven silver atoms with a pentagonal bipyramid structure. The single unpaired electron spin spend 40.3% of its time on each axial silver atom.

Original language	English
Pages (from-to)	5795-5798
Number of pages	4
Journal	Journal of Chemical Physics
Volume	108
Issue number	14
DOIs	https://doi.org/10.1063/1.475990
Publication status	Published - 8 Apr 1998

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1063/1.475990

Cite this

@article{1e7a58a0b7fa4972b17bedda0550e25b,

title = "Calculated paramagnetic hyperfine structure of pentagonal bipyramid Ag7 cluster",

abstract = "Symmetry-adapted angular momentum basis functions have been generated for the D5h* molecular double point group to obtain the self-consistent Dirac cluster wave function Φ and the Dirac cluster orbitals. Once Φ is obtained, we proceed throughout a relativistic first-order perturbation procedure to calculate the magnetic hyperfine tensors of the Ag7 cluster. The calculated spin distribution and magnetic hyperfine tensors fully support the ESR assignment made by Weltner et al. of a cluster composed of seven silver atoms with a pentagonal bipyramid structure. The single unpaired electron spin spend 40.3% of its time on each axial silver atom.",

author = "Ramiro Arratia-P{\'e}rez and Luc{\'i}a Hern{\'a}ndez-Acevedo and Luis Alvarez-Thon",

year = "1998",

month = apr,

day = "8",

doi = "10.1063/1.475990",

language = "English",

volume = "108",

pages = "5795--5798",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "14",

}

TY - JOUR

T1 - Calculated paramagnetic hyperfine structure of pentagonal bipyramid Ag7 cluster

AU - Arratia-Pérez, Ramiro

AU - Hernández-Acevedo, Lucía

AU - Alvarez-Thon, Luis

PY - 1998/4/8

Y1 - 1998/4/8

N2 - Symmetry-adapted angular momentum basis functions have been generated for the D5h* molecular double point group to obtain the self-consistent Dirac cluster wave function Φ and the Dirac cluster orbitals. Once Φ is obtained, we proceed throughout a relativistic first-order perturbation procedure to calculate the magnetic hyperfine tensors of the Ag7 cluster. The calculated spin distribution and magnetic hyperfine tensors fully support the ESR assignment made by Weltner et al. of a cluster composed of seven silver atoms with a pentagonal bipyramid structure. The single unpaired electron spin spend 40.3% of its time on each axial silver atom.

AB - Symmetry-adapted angular momentum basis functions have been generated for the D5h* molecular double point group to obtain the self-consistent Dirac cluster wave function Φ and the Dirac cluster orbitals. Once Φ is obtained, we proceed throughout a relativistic first-order perturbation procedure to calculate the magnetic hyperfine tensors of the Ag7 cluster. The calculated spin distribution and magnetic hyperfine tensors fully support the ESR assignment made by Weltner et al. of a cluster composed of seven silver atoms with a pentagonal bipyramid structure. The single unpaired electron spin spend 40.3% of its time on each axial silver atom.

UR - http://www.scopus.com/inward/record.url?scp=0007350066&partnerID=8YFLogxK

U2 - 10.1063/1.475990

DO - 10.1063/1.475990

M3 - Article

AN - SCOPUS:0007350066

SN - 0021-9606

VL - 108

SP - 5795

EP - 5798

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 14

ER -

Calculated paramagnetic hyperfine structure of pentagonal bipyramid Ag₇ cluster

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this