CASSCF calculations of triplet-state properties : Applications to benzene derivatives

• We illustrate the capability of the complete active space self-consistent field method by Roos and co-workers for calculations of triplet state properties. We report phosphorescence lifetimes, zero-field splitting parameters, and nuclear quadrupole coupling constants for the lowest triplet state of a variety of benzene derivatives.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

FIELD SPLITTING PARAMETERS

AB-INITIO CALCULATIONS

PHOSPHORESCENCE SPECTRA

PARA-DICHLOROBENZENE

RADIATIVE LIFETIMES

AROMATIC-AMINES

RESPONSE THEORY

ANILINE

SINGLET

TRANSITIONS

Physics

Fysik

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