Gopinathan, M. S. ; Whitehead, M. A. (1976) Hellmann-Feynman and virial theorems and the total energy of molecules Journal of Chemical Physics, 65 (1). pp. 196-200. ISSN 0021-9606
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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v65/i1/p196_s...
Related URL: http://dx.doi.org/10.1063/1.432795
Abstract
Using the Hellmann-Feynman and virial theorems, a simple method has been developed to correct the potential energy curve of molecules obtained by an approximate calculation. The method is applied to the potential energy curves of N2, O2, F2, and CO calculated by the multiple scattering SCF-Xα theory, as an illustration.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| ID Code: | 15339 |
| Deposited On: | 13 Nov 2010 12:55 |
| Last Modified: | 02 Jun 2011 07:08 |
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