Foundations of the LRESC model for response properties and some applications

Accurate calculations of some response properties, like the NMR spectroscopic parameters, are quite exigent for the theoretical quantum chemistry models together with the computational codes that are written from them. They need to include a very good description of the electronic density in regions...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Aucar, G.A., Melo, J.I., Aucar, I.A., Maldonado, A.F.
Formato: JOUR
Materias:
g-tensor
NMR
response properties
spin-rotation tensor
two-component methods
Computational chemistry
Magnetic shielding
Molecules
Nuclear magnetic resonance
Quantum chemistry
Relativity
Shielding
Spin dynamics
Tensors
Accurate calculations
G tensors
Relativistic effects
Response properties
Spectroscopic parameters
Spin-rotations
Susceptibility tensors
Two-component methods
Atoms
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00207608_v118_n1_p_Aucar
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

Ejemplares similares

Ejemplares similares