Calculations of the ground states of BeH and BeH+ without the Born-Oppenheimer approximation

Simple item page
dc.contributor.authorBubin, Sergiy
dc.contributor.authorAdamowicz, Ludwik
dc.date.accessioned2016-01-27T08:56:25Z
dc.date.available2016-01-27T08:56:25Z
dc.date.issued2007
dc.description.abstractNon-Born-Oppenheimer variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground states of the beryllium monohydride molecule BeH and its ion BeH+ , as well as for the beryllium atom Be and its ion Be+ . An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed. The calculated energies were used to determine the ionization potential of BeH and the dissociation energies of BeH and BeH+. Also, the generated wave functions were used to compute various expectation values, such as the average interparticle distances and the nucleus-nucleus correlation functionsru_RU
dc.identifier.citationSergiy Bubin, Ludwik Adamowicz; 2007; Calculations of the ground states of BeH and BeH+ without the Born-Oppenheimer approximation; THE JOURNAL OF CHEMICAL PHYSICSru_RU
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/1054
dc.language.isoenru_RU
dc.subjectResearch Subject Categories::NATURAL SCIENCES::Physicsru_RU
dc.subjectnon-Born-Oppenheimer variational calculationsru_RU
dc.titleCalculations of the ground states of BeH and BeH+ without the Born-Oppenheimer approximationru_RU
dc.typeArticleru_RU

Files

Original bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
bubin_jcp_126_214305_2007.pdf
Size:
70.73 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