Repositorio Institucional
Repositorio Institucional
CONICET Digital
  • Inicio
  • EXPLORAR
    • AUTORES
    • DISCIPLINAS
    • COMUNIDADES
  • Estadísticas
  • Novedades
    • Noticias
    • Boletines
  • Ayuda
    • General
    • Datos de investigación
  • Acerca de
    • CONICET Digital
    • Equipo
    • Red Federal
  • Contacto
JavaScript is disabled for your browser. Some features of this site may not work without it.
  • INFORMACIÓN GENERAL
  • RESUMEN
  • ESTADISTICAS
 
Artículo

Theoretical developments and applications of polarization propagators

Aucar, Gustavo AdolfoIcon ; Maldonado, Alejandro FabiánIcon ; Montero, Marcos David AlejandroIcon ; Santa Cruz, TeresitaIcon
Fecha de publicación: 06/2019
Editorial: John Wiley & Sons Inc
Revista: International Journal of Quantum Chemistry
ISSN: 1097-461X
e-ISSN: 0020-7608
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Física Atómica, Molecular y Química

Resumen

The Argentinian studies of response properties by applying polarization propagators started more than 35 years ago. It began when the research group led by Professor Ruben Contreras in Buenos Aires started to apply it to the study of NMR spectroscopic parameters on top of semiempirical methods. Novel theoretical developments and its successful early applications make that this group quickly grew up with students from different regions of Argentina. In this review, we shall expose some Argentinian developments of that formalism, including its extension to the relativistic regime and also its latest formal development, which shows how can it be derived from the more fundamental path integral formalism. The interpretative power and the analysis of different electronic effects, that influence the NMR spectroscopic parameters, will be shown with few selected examples. They include molecules with light and heavy atoms, and also hydrogen-bonded systems. Novel results and analysis of earlier and latest developments will also be given. One of the main advantages of the formalism of polarization propagators is its flexibility for being applied in both regimes, relativistic and nonrelativistic in the same manner. One can go from one to the other framework, by only scaling the velocity of light.
Palabras clave: ELECTRON CORRELATION , HYDROGEN BONDS , MICROSOLVATION , NMR , RELATIVISTIC EFFECTS
Ver el registro completo
 
Archivos asociados
Tamaño: 1.683Mb
Formato: PDF
.
Solicitar
Licencia
info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial 2.5 Unported (CC BY-NC 2.5)
Identificadores
URI: http://hdl.handle.net/11336/105893
URL: https://onlinelibrary.wiley.com/doi/10.1002/qua.25722
DOI: http://dx.doi.org/10.1002/qua.25722
Colecciones
Articulos(IMIT)
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Citación
Aucar, Gustavo Adolfo; Maldonado, Alejandro Fabián; Montero, Marcos David Alejandro; Santa Cruz, Teresita; Theoretical developments and applications of polarization propagators; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 119; 2; 6-2019; 1-30
Compartir
Altmétricas
 
Estadísticas
Visualizaciones: 102
Descargas: 0

Enviar por e-mail
Separar cada destinatario (hasta 5) con punto y coma.
  • Facebook
  • Twitter
  • Instagram
  • YouTube
  • Sound Cloud

Los contenidos del CONICET están licenciados bajo Creative Commons Reconocimiento 2.5 Argentina License

Ministerio
https://www.conicet.gov.ar/ - CONICET

Inicio

Explorar

  • Autores
  • Disciplinas
  • Comunidades

Estadísticas

Novedades

  • Noticias
  • Boletines

Ayuda

Acerca de

  • CONICET Digital
  • Equipo
  • Red Federal

Contacto

Godoy Cruz 2290 (C1425FQB) CABA – República Argentina – Tel: +5411 4899-5400 repositorio@conicet.gov.ar
TÉRMINOS Y CONDICIONES