• Login
    View Item 
    •   Home
    • UA Faculty Research
    • UA Faculty Publications
    • View Item
    •   Home
    • UA Faculty Research
    • UA Faculty Publications
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of UA Campus RepositoryCommunitiesTitleAuthorsIssue DateSubmit DateSubjectsPublisherJournalThis CollectionTitleAuthorsIssue DateSubmit DateSubjectsPublisherJournal

    My Account

    LoginRegister

    About

    AboutUA Faculty PublicationsUA DissertationsUA Master's ThesesUA Honors ThesesUA PressUA YearbooksUA CatalogsUA Libraries

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Thumbnail
    Name:
    1.4947553.pdf
    Size:
    576.3Kb
    Format:
    PDF
    Description:
    Final Published Version
    Download
    Author
    Stanke, Monika
    Palikot, Ewa
    Adamowicz, Ludwik
    Affiliation
    Univ Arizona, Dept Chem & Biochem
    Univ Arizona, Dept Phys
    Issue Date
    2016-05-07
    
    Metadata
    Show full item record
    Publisher
    AMER INST PHYSICS
    Citation
    Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers 2016, 144 (17):174101 The Journal of Chemical Physics
    Journal
    The Journal of Chemical Physics
    Rights
    © 2016 Author(s). Published by AIP Publishing.
    Collection Information
    This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.
    Abstract
    Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H-2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons. Published by AIP Publishing.
    Note
    Published online 02 May 2016. 12 month embargo.
    ISSN
    0021-9606
    1089-7690
    DOI
    10.1063/1.4947553
    Version
    Final published version
    Sponsors
    Polish National Science Centre [DEC-2013/10/E/ST4/00033]; National Science Foundation [IIA-1444127]
    Additional Links
    http://scitation.aip.org/content/aip/journal/jcp/144/17/10.1063/1.4947553
    ae974a485f413a2113503eed53cd6c53
    10.1063/1.4947553
    Scopus Count
    Collections
    UA Faculty Publications

    entitlement

     
    The University of Arizona Libraries | 1510 E. University Blvd. | Tucson, AZ 85721-0055
    Tel 520-621-6442 | repository@u.library.arizona.edu
    DSpace software copyright © 2002-2017  DuraSpace
    Quick Guide | Contact Us | Send Feedback
    Open Repository is a service operated by 
    Atmire NV
     

    Export search results

    The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

    By default, clicking on the export buttons will result in a download of the allowed maximum amount of items.

    To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

    After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.