• Login
    View Item 
    •   Home
    • Brock Theses
    • Masters Theses
    • M.Sc. Chemistry
    • View Item
    •   Home
    • Brock Theses
    • Masters Theses
    • M.Sc. Chemistry
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of BrockUCommunitiesPublication DateAuthorsTitlesSubjectsThis CollectionPublication DateAuthorsTitlesSubjectsProfilesView

    My Account

    LoginRegister

    Statistics

    Display statistics

    Elliptical orbital studies of H21 and H2 molecules /|nS. K. Gupta. -- 260 St. Catharines, Ont. : [s. n.],

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Thumbnail
    Name:
    Brock_Gupta_S_1971.pdf
    Size:
    7.303Mb
    Format:
    PDF
    Download
    Author
    Gupta, S. K.
    Keyword
    Molecular orbitals.
    
    Metadata
    Show full item record
    URI
    http://hdl.handle.net/10464/1852
    Abstract
    Calculations are performed on the \S <:Jd ground states of d ' + the H and HC) molecules using a basis set of non-integral ~ ~ I elliptical orbitals. Different variational wavefunctions constructed i- for H~ involved one parameter to three par~~eter variation. In order to l"'educe the ntunber of parameters in most commonly 0- used basis orbitals set, the importance of the term (,+~) Y\ over the term ;u 'Where n is a variational pararneter and the value of cr may be given by boundary condition or cusp condition is outlined in Chapters II and III. It is found that the two parameter -+ <J""' wavefunction for H~ including the ternl (~+~) , a- given by the bound~ condition, gives lower variational energies than any wavefunction published to date for small and moderate internuclear separations. c;. In order to find out the importance of the term (I +~ ) Y\ over ;U for the two electron problem, the variational energy is computed for the H~ molecule from unrestricted two parameter closed shell wavefunctions including the term U+ft)<J w11ere the value of rr is obtained from the boundary condition in one case and from the cusp condition in the second case. In order to take into account in-out correlation partially, open shell calculation for the ground state of the hydrogen molecule for R =1.4 (equilibrium internuclear separation) is perfonaed. The results are excellent.
    Collections
    M.Sc. Chemistry

    entitlement

     
    DSpace software (copyright © 2002 - 2023)  DuraSpace
    Quick Guide | Contact Us
    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.