Electric Field Gradient in Chiral and Tetrahedral Molecules within High-Order LRESC Formalism-Reference-Cited by-同舟云学术

Electric Field Gradient in Chiral and Tetrahedral Molecules within High-Order LRESC Formalism

Published:2024-05-10 Issue:26 Volume:128 Page:5089-5099
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Aucar Juan J.¹²^ORCID,Melo Juan I.³⁴^ORCID,Maldonado Alejandro F.²^ORCID

Affiliation:

1. Physics Department, Natural and Exact Science Faculty, National Northeastern University of Argentina, Avda Libertad 5460, W3404AAS Corrientes, Argentina

2. Institute for Modelling and Innovative Technology, IMIT (CONICET-UNNE), Avda Libertad 5460, W3404AAS Corrientes, Argentina

3. CONICET - Universidad de Buenos Aires, Instituto de Física de Buenos Aires (IFIBA), C1428EGA Buenos Aires, Argentina

4. Universidad de Buenos Aires, Facultad de Ciencias Exactas y Naturales, Departamento de Física, C1428EGA Buenos Aires, Argentina

Funder

Consejo Nacional de Investigaciones Cient??ficas y T??cnicas

Universidad de Buenos Aires

Ministerio de Ciencia, Tecnolog??a e Innovaci??n Productiva

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c00426

Reference59 articles.

1. Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations

2. Relativistic effects in nuclear quadrupole coupling

3. Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides

4. Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects

5. Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin–orbit and Picture-Change Effects