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Record Details

Record 11 of 501
Electron Correlation in 4-Component Relativistic Calculations
Author and Affiliation:
Visscher, Luuk(NASA Ames Research Center, Moffett Field, CA United States)
Arnold, James O. [Technical Monitor]
Abstract: The full 4-component Dirac-Coulomb equation can nowadays be used in molecular calculations, The first step in solving this relativistic many-electron equation usually consists of solving the closed or open-shell Diarc-Fock equations. Like in non-relativistic calculations the outcome does not account for the effects of electron correlation. This can in principle be remedied by developing relativistic variants of electron correlation methods like Configuration Interaction or Coupled Cluster. In this talk the differences and similarities of such relativistic approaches as compared to non-relativistic methods will be reviewed. Results of Configuration Interaction calculations on the PtH molecule and on the MeF(sub 6, sup 2-) (Me= Co, Rh, Ir) complexes will be presented to give an impression of the kind of results that currently can be obtained.
Publication Date: Jan 01, 1994
Document ID:
20010122273
(Acquired Dec 21, 2001)
Subject Category: THEORETICAL MATHEMATICS
Document Type: Preprint
Meeting Information: Relativistic Pseudopotentials; 7-9 May 1994; Toulouse; France
Meeting Sponsor: European Science Foundation; Unknown
Contract/Grant/Task Num: RTOP 232-01-04
Financial Sponsor: NASA Ames Research Center; Moffett Field, CA United States
Organization Source: NASA Ames Research Center; Moffett Field, CA United States
Description: 1p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: No Copyright
NASA Terms: DIRAC EQUATION; CORRELATION; COMPUTATION; ELECTRON SCATTERING; CONFIGURATION INTERACTION; ANALOGIES; COBALT; RHODIUM; IRIDIUM
Availability Source: Other Sources
Availability Notes: Abstract Only
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