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dc.contributor.authorGupta, S. K.en_US
dc.date.accessioned2009-07-09T17:35:02Z
dc.date.available2009-07-09T17:35:02Z
dc.date.issued1971-07-09T17:35:02Z
dc.identifier.urihttp://hdl.handle.net/10464/1852
dc.description.abstractCalculations 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.isoengen_US
dc.publisherBrock Universityen_US
dc.subjectMolecular orbitals.en_US
dc.titleElliptical orbital studies of H21 and H2 molecules /|nS. K. Gupta. -- 260 St. Catharines, Ont. : [s. n.],en_US
dc.typeElectronic Thesis or Dissertationen_US
dc.degree.nameM.Sc. Chemistryen_US
dc.degree.levelMastersen_US
dc.contributor.departmentDepartment of Chemistryen_US
dc.degree.disciplineFaculty of Mathematics and Scienceen_US


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