Srinivas, G. N. ; Radhakrishnan, T. P. (1991) Structure-resonance calculation of the ionization potential of saturated hydrocarbons Journal of Molecular Structure, 246 (3-4). pp. 289-300. ISSN 0022-2860
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Official URL: http://www.sciencedirect.com/science/article/pii/0...
Related URL: http://dx.doi.org/10.1016/0022-2860(91)80135-Q
Abstract
A structure-resonance algorithm is developed to calculate the ionization energy of molecules and structural aspects of the molecular ion. The structure functions are obtained using molecular mechanics optimization of molecular ions. A test calculation of the ionization potential of a set of saturated hydrocarbons is presented as an illustrative example of this computationally cheap and conceptually simple theoretical method, to study some aspects of the electronic structure of medium- to large-sized organic molecules.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 65924 |
| Deposited On: | 19 Oct 2011 14:23 |
| Last Modified: | 19 Oct 2011 14:23 |
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