Symmetry-lowering distortion of near-infrared polymethine dyes-a study by first-principles methods
Keywords: محاسبات هارتلی-فوک; Symmetry-breaking; Singlet-singlet-instability; Singlet-triplet-instability; Hartree-Fock calculations; Restricted and unrestricted density functional theory calculations; Polarizable continuum model calculations; Electronic transitions;