CASSCF study into the mechanism for predissociation of the allyl radical | Zendy

Shahu Milena | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

CASSCF study into the mechanism for predissociation of the allyl radical

Author(s) -

Shahu Milena

Publication year - 2005

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.20757

Subject(s) - conical intersection , complete active space , excited state , adiabatic process , chemistry , excited electronic state , potential energy , atomic physics , conical surface , ground state , field (mathematics) , quantum chemical , electronic structure , intersection (aeronautics) , computational chemistry , physics , density functional theory , quantum mechanics , materials science , molecule , mathematics , organic chemistry , basis set , pure mathematics , engineering , composite material , aerospace engineering

A theoretical study has been carried out on the allyl radical in its ground and first excited electronic states. Complete active space self‐consistent field (CASSCF) calculations show the presence of a conical intersection between the ground and first excited electronic states (∼400 cm −1 above the adiabatic excited state energy), reached by decreasing the CCC angle and twisting the CC bonds. The presence of this conical intersection provides a likely explanation for the very rapid predissociation in the excited electronic state. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research