Efficient Calculation of the Rotational g Tensor from Auxiliary Density Functional Theory-Reference-Cited by-同舟云学术

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Efficient Calculation of the Rotational g Tensor from Auxiliary Density Functional Theory

Published:2014-07-07 Issue:9 Volume:119 Page:1469-1477
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Zuniga-Gutierrez Bernardo¹,Camacho-Gonzalez Monica²,Simon-Bastida Patricia²,Bendana-Castillo Alfonso²,Calaminici Patrizia¹,Köster Andreas M.¹

Affiliation:

1. Departamento de Quı́mica, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000, México

2. Departamento de Nanotecnologı́a, CIMAV, Av. Miguel de Cervantes 120 Complejo Industrial Chihuahua, Chihuahua, Chihuahua C.P. 31109, México

Funder

Consejo Nacional de Ciencia y Tecnología

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp505169k

Reference61 articles.

1. Magnetic interactions in molecules and an analysis of molecular electronic charge distribution from magnetic parameters

2. Quadrupole moments, magnetisabilities and rotational g factors for first- and second-row hydrides

3. Perturbation‐dependent atomic orbitals for the calculation of spin‐rotation constants and rotational g tensors

4. The magnetizability, rotational g tensor, and quadrupole moment of PF3 revisited

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1. Exchange-correlation kernel for perturbation dependent auxiliary functions in auxiliary density perturbation theory;Journal of Molecular Modeling;2024-08-08

2. Calculation of the EPR g-tensor from auxiliary density functional theory;The Journal of Chemical Physics;2020-01-07

3. A coupled cluster study of the magnetisability, rotational g-tensor and quadrupole moment of NF3, PF3 and AsF3;Molecular Physics;2017-07-12

4. Auxiliary Density Functional Theory: From Molecules to Nanostructures;Handbook of Computational Chemistry;2017

5. Analytical GGA exchange–correlation kernel calculation in auxiliary density functional theory;Molecular Physics;2015-12-21

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