Physics – Chemical Physics
Scientific paper
2002-09-09
Yadernaya Fizika (Physics of Atomic Nuclei), v.66, 2003
Physics
Chemical Physics
20 pages, REVTeX4 style, published in the journal Yadernaya Fizika (Physics of Atomic Nuclei), v.66, 2003
Scientific paper
10.1134/1.1586430
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit Hamiltonian, Huzinaga-type pseudopotential, shape-consistent Relativistic Effective Core Potential (RECP) and Generalized RECP are discussed. The nonvariational technique of the electronic structure restoration in atomic cores after the RECP calculation of a molecule is presented. The features of some approaches accounting for electron correlation, the configuration interaction and coupled cluster methods, are also described. The results of calculations on E113, E114, U and other heavy-atom systems are presented.
Isaev T. A.
Mosyagin Nikolai S.
Petrov Alexander N.
Titov Anatoly V.
No associations
LandOfFree
Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-500601