XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
QSCP logo Abstract
 Main | Registration | Abstract Submission | List of Registrants | List of Abstracts | Program 
Accommodation | Location and Access | Previous Workshops | ISTCP-VII | Photos
Oral presentations only. Posters only. Show all.

Modeling Magnetic Anisotropy of Single Molecule Magnets
S. Ramasesha
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore, 560012, India
We present a theoretical approach for solving the exchange Hamiltonian of a system with assorted isotropic spins. This approach is based on the use of a dual basis set that exploits the ease of constant MS basis in spatial symmetry adaptation and the valence bond (VB) basis for spin adaptation1,2. Using this method, the Hamiltonian of a system, for any arbitrary point group in any chosen spin space, can be fully block diagonalized. We use the eigenstates so obtained to compute the molecular magnetic anisotropy parameters, DM and EM for single molecule magnets in the desired eigenstate of the exchange Hamiltonian, treating the anisotropic interactions as a perturbation3.

References:

1.S. Sahoo, R. Rajamani, S. Ramasesha and D. Sen, Phys. Rev. B, 78, 054408 (2008).
2.S. Sahoo and S. Ramasesha, Int. J. Quantum Chem. DOI 10.1002/qua23097 (2011).
3.R. Raghunathan, S. Ramasesha and D. Sen, Phys. Rev. B, 78, 104408 (2008).


 Main | Registration | Abstract Submission | List of Registrants | List of Abstracts | Program 
Accommodation | Location and Access | Previous Workshops | ISTCP-VII | Photos