Relativistic quantum mechanical methods in molecular calculations

Autor:	Odd Gropen
Rok vydání:	2005
Předmět:	Physics Classical mechanics Elliptic flow Relativistic mechanics Energy–momentum relation Spin–orbit interaction Electronic structure Physical and Theoretical Chemistry Condensed Matter Physics Relativistic quantum chemistry Biochemistry Quantum Relativistic particle
Zdroj:	Journal of Molecular Structure: THEOCHEM. 727:159-164
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2005.02.009
Popis:	In the present paper the theory for different relativistic methods is presented. Despite a lot of progress has been made for the inclusion of relativistic effects in electronic structure calculations, good methods are still resource‐demanding. A rapid development of the four‐component method is, however, taking place. Also, “pseudo‐relativistic” approaches are becoming more popular in the treatment of large systems. The importance of the interplay between the relativistic core and valence effects is also revisited.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::13f1961868bfd3b04cfbaf47f56e8ca8 https://doi.org/10.1016/j.theochem.2005.02.009 Zobrazit plný text záznamu Full Text from ScienceDirect