Why Does the Optimal Tuning Method of the Range Separation Parameter of a Long-Range Corrected Density Functional Fail in Intramolecular Charge Transfer Excitation Calculations?

ABSTRACT: We performed intra- and intermolecular charge transfer (CT) excitation energy calculations of (a) conjugated carbon chain [H₂N-(CH=CH)_n-X] and (b) its equidistant H₂NH∙∙∙HX (n = 2~8) with various electron acceptors (X = NH₂, OH, Cl, CHO, CN, and NO₂) using EOM-CCSD, time-dependent (TD) Hartree-Fock (HF) and various density functional theory (DFT) functionals, such as BLYP, B3LYP, long-range corrected (LC) DFT, and LC-DFT with an optimally tuned (OT) range separation parameter (µ) using Koopman's theorem to investigate the effect of the electron-withdrawing (or -donating) strength of end-capped functional group (X) and CT distance (R) on intra- and intermolecular CT excitation energies. A

SUBMITTER: Bae HS 

PROVIDER: S-EPMC11434625 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature