Accurate Compton Profiles For H2 And D2 Including The Effects Of Electron Correlation And Molecular Vibration And Rotation

dc.creatorSmith Jr. V.H.
dc.creatorThakkar A.J.
dc.creatorHenneker W.H.
dc.creatorLiu J.W.
dc.creatorLiu B.
dc.creatorBrown R.E.
dc.date1977
dc.date2015-06-30T12:53:22Z
dc.date2015-11-26T14:34:37Z
dc.date2015-06-30T12:53:22Z
dc.date2015-11-26T14:34:37Z
dc.date.accessioned2018-03-28T21:38:01Z
dc.date.available2018-03-28T21:38:01Z
dc.identifier
dc.identifierThe Journal Of Chemical Physics. , v. 67, n. 8, p. 3676 - 3682, 1977.
dc.identifier219606
dc.identifier
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-0000311041&partnerID=40&md5=0015cd639a898e636bde73c73182b705
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/97688
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/97688
dc.identifier2-s2.0-0000311041
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1248155
dc.descriptionAccurate isotropic Compton profiles J(q,R) for H2(X 1∑g +) are calculated for 22 internuclear separations from the 126 configuration wavefunctions of Liu. These profiles, supplemented by the united atom and separated atom profiles, are then rigorously averaged over vibration-rotation wavefunctions computed by direct numerical solution of the radial Schrödinger equation using nearly exact potential energy curves including adiabatic and relativistic corrections. These averages are performed for a large number of vibration-rotation states of H2 and the ground vibration-rotation state of D2. It is shown that the effects of averaging Compton profiles over vibration-rotation states are significant and cannot be neglected. The isotope effect is shown to be smaller than the vibration-rotation effect. The peak of the calculated H2 Compton profile for the ground vibration-rotation state is found to be in excellent agreement with the very recent high energy electron impact measurements of Lee. A number of expansion techniques for vibration-rotation averaging, including a new, very simple, and reasonably accurate delta approximation, are presented. Copyright © 1977 American Institute of Physics.
dc.description67
dc.description8
dc.description3676
dc.description3682
dc.description ACM Special Interest Group on Biomedical Computing (SIGBIO)
dc.description ACM Special Interest Group on Biomedical Computing (SIGBIO)
dc.languageen
dc.publisher
dc.relationThe Journal of Chemical Physics
dc.rightsaberto
dc.sourceScopus
dc.titleAccurate Compton Profiles For H2 And D2 Including The Effects Of Electron Correlation And Molecular Vibration And Rotation
dc.typeArtículos de revistas


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