Research • Reports | Announcements | Moodle
© Centre for Modeling & Simulation, Savitribai Phule Pune University
| Savitribai Phule Pune University |
Hydrogen bonding in molecular crystals is attributed to the attractive dipole-dipole interaction amongst the hydrogen-rich molecular units (monomers). Noted examples are H2O, HF, Nh4, H2O2, electron solvating by water molecules, and so forth . These Relatively weakly (with a binding energy of ~ 5 to 8 kcal/mol per H-bond) bound pose a theoretical challenge in that the electron-electron correlation effects have to be very accurately represented, beyond the simple Hartree-Fock (H-F) description.
It is envisaged to study certain dipole-bonded molecular clusters such as hydrogen peroxide solvation and its implications; molecular clusters in external electric field giving molecular Stark effect and modifying the IR spectrum, etc.
Another study to be carried out is the polarizabilities of atoms and molecules in excited states, using variants of the density functional theory.
M. Sc. Physics or Chemistry with minimum 55% or equivalent grade. The prospective candidate MUST possess an excellent quantum mechanics background and familiarity with the GAUSSIAN suite of programs as well as with the density functional theory. Also, excellent omputational abilities are expected.