Subramanian, V. ; Chitra, K. ; Sivanesan, D. ; Amutha, R. ; Sankar, S. (1999) Ab initio potential energy surface of the Ne…CO complex Chemical Physics Letters, 307 (5-6). pp. 493-496. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/S0009-2614(99)00561-8
Abstract
An attempt is made to predict the interaction potential for the Ne…CO complex using Møller–Plesset fourth-order perturbation theory (MP4) employing an aug-cc-pVDZ basis set. The present study reveals that the Ne…CO complex has a T-shaped structure, as observed in the weak complexes Ar…CO and He…CO. The binding energy of the Ne…CO complex is 0.27 kJ/mol with the geometrical parameters R=3.5788 Å and θ=60°.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 107945 |
| Deposited On: | 01 Dec 2017 12:20 |
| Last Modified: | 01 Dec 2017 12:20 |
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