Orbit-orbit relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of H2

Simple item page
dc.contributor.authorStanke, Monika
dc.contributor.authorKedziera, Dariusz
dc.contributor.authorBubin, Sergiy
dc.contributor.authorMolski, Marcin
dc.contributor.authorAdamowicz, Ludwik
dc.date.accessioned2016-02-01T03:23:10Z
dc.date.available2016-02-01T03:23:10Z
dc.date.issued2008
dc.description.abstractWe report the derivation of the orbit-orbit relativistic correction for calculating pure vibrational states of diatomic molecular systems with electrons within the framework that does not assume the Born-Oppenheimer BO approximation. The correction is calculated as the expectation value of the orbit-orbit interaction operator with the non-BO wave function expressed in terms of explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance. With that we can now calculate the complete relativistic correction of the order of 2 where =1/c . The new algorithm is applied to determine the full set of the rotationless vibrational levels and the corresponding transition frequencies of the H2 molecule. The results are compared with the previous calculations, as well as with the frequencies obtained from the experimental spectra. The comparison shows the need to include corrections higher than second order in to further improve the agreement between the theory and the experimentru_RU
dc.identifier.citationMonika Stanke, Dariusz Ke¸ dziera, Sergiy Bubin, Marcin Molski, Ludwik Adamowicz; 2008; Orbit-orbit relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of H2; THE JOURNAL OF CHEMICAL PHYSICSru_RU
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/1111
dc.language.isoenru_RU
dc.rightsAttribution-NonCommercial-ShareAlike 3.0 United States*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/us/*
dc.subjectResearch Subject Categories::NATURAL SCIENCES::Physicsru_RU
dc.subjectBorn-Oppenheimer approximationru_RU
dc.subjectorbit-orbit relativistic correctionru_RU
dc.titleOrbit-orbit relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of H2ru_RU
dc.typeArticleru_RU

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
stanke_jcp_128_114313_2008.pdf
Size:
200.78 KB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
6.35 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

Articles