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Comparative Study of the Photostability of Two Glycine Molecules in Different Medium
Published online by Cambridge University Press: 29 April 2019
Abstract
The photostability of two glycine molecules has been investigated using quantum mechanical methods i.e. at CASSCF/NEVPT2 level theory. It is found that the molecule in water shows vast photostability as a comparison to vacuum. The energies are calculated around HOMO and LUMO orbital. The NEVPT2 computed energies are reasonably matched with experimental results. The study shows that the molecule returns from higher electronically excited states to ground state through CI and AC crossings and these crossings provide a minimum energy path along derivative coupling and gradient differences vector.
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- MRS Advances , Volume 4 , Issue 28-29: Innovations and Technology for Rural India , 2019 , pp. 1631 - 1637
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- Copyright © Materials Research Society 2019
References
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