Published March 1988
| Version v1
Journal article
Finite-field Hartree-Fock calculations of atomic and molecular polarizabilities
Description
The experiment of calculating atomic and molecular dipole polarizabilities within the Hartree-Fock approximation in the finite-field scheme is described. Small system (Li, Li-, li2, Li+2, Be) are selected to facilitate the use of extended basis sets. For Li- a very extensive set including a large number of diffuse and polarization functions is required to achieve a stable value. The results are compared with other theoretical and experimental data and are possibly within the accuracy of the Hartree-Fock model. The remaining error is essentially isolated as the correlation error. Inclusion of correlation is discussed and postponed to a later stage. (author)
Abstract (Portuguese)
A experiencia de se calcular polarizabilidades atomica e molecular na aproximacao de Hartree-Fock utilizando o esquema de campo finito e descrita. Sistemas simples (Li, Li-, Li2, Li+2, Be) sao selecionados para facilitar o uso de funcoes base extensas. Para Li- um conjunto bastante extenso de funcoes base, incluindo um grande numero de funcoes difusas e de polarizacao e necessario para se atingir um valor estavel. Os resultados sao comparados com outros dados experimentais e teoricos e possivelmente estao nos limites de precisao do modelo de Hartree-Fock. O erro restante e entao isolado como essencialmente o erro de correlacao de A inclusao de correcoes de correlacao e discutida e adiada para um estagio posterior. (author)Additional details
Publishing Information
- Journal Title
- Rev. Bras. Fis.
- Journal Volume
- 18
- Journal Issue
- 1
- Series
- Rev. Bras. Fis.
- Journal Page Range
- 121-134
- ISSN
- 0374-4922
- CODEN
- RBFSA
INIS
- Country of Publication
- Brazil
- Country of Input or Organization
- Brazil
- INIS RN
- 19101977
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- BERYLLIUM; COMPARATIVE EVALUATIONS; DIPOLE MOMENTS; HARTREE-FOCK METHOD; LITHIUM; PERTURBATION THEORY; POLARIZABILITY; SERIES EXPANSION; WAVE FUNCTIONS
- Descriptors DEC
- ALKALI METALS; ALKALINE EARTH METALS; ELECTRICAL PROPERTIES; ELEMENTS; EVALUATION; FUNCTIONS; METALS; PHYSICAL PROPERTIES