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Vibrational Electronic NBO and NLO Properties of Resorcinol by using DFT Method
In this paper using combination of DFT /6-31G(d) theory and basis set calculations are performed to explore its vibrational structural and optical properties of resorcinol. A good correlation is shown between experimental and calculated vibrational frequencies. Geometry optimization has been done without any symmetry constrain .Using combination of theory and basis set calculate the vibrational [...]
- Anoop Kumar Pandeya, Abhishek Bajpaib and Vijay Narayan Mishrac* *