Ab initio quantum chemical investigation of the spin states of some fused ring systems
Abstract
The ground-state spins of diradicals belonging to the fused ring system was investigated by ab initio restricted and unrestricted formalisms. Calculations based on Density Functional Theory have been performed along with software Gaussian 98 on Windows 98 for studying the geometry optimization in spin states of these diradical systems. The unrestricted Hartee Fock (UHF) method provides optimized molecular geometry in each spin state. The UHF spin density plots obtained from the 4-31G optimized geometrids manifest the phenomenon of spin alternation in the ground state.
Publication Title
Journal of Physical Chemistry A
Recommended Citation
Datta, S., Jha, P., & Ali, M. (2004). Ab initio quantum chemical investigation of the spin states of some fused ring systems. Journal of Physical Chemistry A (18), 4087-4098. https://doi.org/10.1021/jp0379852
