Blue shift in X− H stretching frequency of molecules due to confinement
O Shameema, CN Ramachandran… - The Journal of …, 2006 - ACS Publications
O Shameema, CN Ramachandran, N Sathyamurthy
The Journal of Physical Chemistry A, 2006•ACS PublicationsThe 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 (E σ*− E σ) for the X−
H bond increases and that there is a blue shift in the stretching frequencies due to …
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 (E σ*− E σ) for the X−
H bond increases and that there is a blue shift in the stretching frequencies due to …
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.