Gadre, S. R. ; Narasimhan, P. T. (1977) Single- and double-gaussian FSGO model and compton profiles Chemical Physics Letters, 50 (2). pp. 247-250. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...
Related URL: http://dx.doi.org/10.1016/0009-2614(77)80173-5
Abstract
Compton profiles (CP's) calculated from single- and double-gaussian versions of the floating spherical gaussian orbital (FSGO) model are compared with experiment. The CP's calculated from the single-gaussian version die out faster than the experimental CP's due to ill-presented inner shell. The double-gaussian version improves the agreement with the experimental CP's substantially. A remarkable empirical correlation between the molecular energy and the J(0) value as well as the width of the CP, J0.5, has been observed for the ten-electron series of molecules within the double-gaussian frameworks.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 24231 |
| Deposited On: | 29 Nov 2010 09:24 |
| Last Modified: | 31 May 2011 11:41 |
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