Shameema, O. ; Ramachandran, C. N. ; Sathyamurthy, N. (2006) Blue shift in X-H stretching frequency of molecules due to confinement Journal of Physical Chemistry A, 110 (1). pp. 2-4. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp056027s
Related URL: http://dx.doi.org/10.1021/jp056027s
Abstract
The effect of spatial confinement on the properties of isoelectronic molecules HF, H2O, NH3, and CH4 has been studied by encapsulating them in a C60 fullerene cage. Second-order Møller-Plesset perturbation theoretical (MP2) calculations suggest that all the guest species are stable inside the fullerene cage. This stabilization arises from the dispersion interaction between the guest and the host. It is shown that the excitation energy (Eσ∗- Eσ) for the X-H bond increases and that there is a blue shift in the stretching frequencies due to confinement.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 43868 |
| Deposited On: | 17 Jun 2011 05:57 |
| Last Modified: | 17 Jun 2011 05:57 |
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