Article ID Journal Published Year Pages File Type
5383869 Chemical Physics Letters 2011 5 Pages PDF
Abstract
► We explore the validity of the application of constrained density functional theory. ► CDFT//CASSCF and MRMP2//CASSCF energy profiles are similar. ► CDFT is good tool to exploring the intra-molecular charge-transfer reaction.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Validity of describing reaction coordinate of intramolecular charge transfer of 1,3-dinitrobenzene anion radical using constrained density functional theory
Authors
, , , ,