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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

Satish Kumar  and
Ashok Jangid
Satish Kumar*
Affiliation:
Department of Physics and Computer Science, Dayalbagh Educational Institute, Dayalbagh, Agra-282005, India
Ashok Jangid
Affiliation:
Department of Physics and Computer Science, Dayalbagh Educational Institute, Dayalbagh, Agra-282005, India
*
*(Email: bauzsatish@yahoo.co.in)
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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.

Keywords

photochemicalradiation effectsreactivity
Type
Articles
Information
MRS Advances , Volume 4 , Issue 28-29: Innovations and Technology for Rural India , 2019 , pp. 1631 - 1637
Copyright
Copyright © Materials Research Society 2019 

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References

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