TDDFT in Chemistry and Biochemistry III - TDDFT.org
TDDFT in Chemistry and Biochemistry III - TDDFT.org
TDDFT in Chemistry and Biochemistry III - TDDFT.org
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
Electronic Polarizabilities of MoleculesLongitud<strong>in</strong>al polarizabilities of polymethyleneim<strong>in</strong>esα, a.u.60005500500045004000350030002500200015001000500HCHNHn6-31G(d) basis set00 5 10 15 20 25 30nPBEPBE0CAM-B3LYPMP2HF35Semi-local <strong>and</strong> global hybrid functionals overestimate polarizabilitiesof π-conjugated polymers; long-range corrections reduce errors.D. Jacquem<strong>in</strong> et al., J. Chem. Phys.. 2007, 126, 144105.Dmitrij Rappoport (Harvard U.) <strong>TDDFT</strong> <strong>in</strong> <strong>Chemistry</strong> <strong>III</strong> <strong>TDDFT</strong> W<strong>in</strong>ter School 2010 22 / 22
Change language