Theoretical Study on the Structure and Electronic Excited States of the FNO Molecule.

Authors

Shimin Shan, Hongjing Liang, Zirun Li, Huifang Zhao, Haifeng Xu, Bing Yan

Published in

The journal of physical chemistry. A. Sep 22, 2025. Epub Sep 22, 2025.

Abstract

We utilize the internally contracted explicitly correlated multireference configuration interaction (icMRCI-F12) method, incorporating the Davidson correction, to perform comprehensive ab initio studies on the FNO molecule. The vertical transition energies and the oscillator strength are calculated for 14 electronic states of FNO. For the first time, the potential energy curves of these states are examined along the F-N-O bond angle, N-O, and N-F bond distances, respectively. On the basis of these computational results, we discuss the dissociation mechanism of the FNO molecule in the ultraviolet region. Our findings will provide valuable insights into the electronic state behavior and photodissociation of halogenated nitrenes.

PMID:
40977309
Bibliographic data and abstract were imported from PubMed on 22 Sep 2025.

Read full publication at:
Please sign in to see all details.

Stats

1-terrible, 9-excellent. How would you rate this publication? Sign in in to submit your rating.

Post a comment

You need to be signed in to post comments. You can sign in here.

Comments

There are no comments yet.