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

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Show simple item record Gupta, S. K. en_US 2009-07-09T17:35:02Z 2009-07-09T17:35:02Z 1971-07-09T17:35:02Z
dc.description.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. en_US
dc.language.iso eng en_US
dc.publisher Brock University en_US
dc.subject Molecular orbitals. en_US
dc.title Elliptical orbital studies of H21 and H2 molecules /|nS. K. Gupta. -- 260 St. Catharines, Ont. : [s. n.], en_US
dc.type Electronic Thesis or Dissertation en_US M.Sc. Chemistry en_US Masters en_US
dc.contributor.department Department of Chemistry en_US Faculty of Mathematics and Science en_US

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