Spectroscopic Properties of Mg− Chlorin, Mg− Bacteriochlorin, and

J. Phys. Chem. A 2001, 105, 3855-3866

3855

Spectroscopic Properties of Mg-Chlorin, Mg-Bacteriochlorin, and Bacteriochlorophylls a, b, c, d, e, f, g, and h Studied by Semiempirical and Ab Initio MO/CI Methods Juha Linnanto* and Jouko Korppi-Tommola Department of Chemistry, UniVersity of JyVa¨ skyla¨ , P.O.Box 35, FIN-40351 JyVa¨ skyla¨ , Finland ReceiVed: June 15, 2000; In Final Form: NoVember 16, 2000

The semiempirical PM3 method has been used to calculate fully optimized structures of bacteriochlorophylls a, b, c, d, e, f, g, and h, magnesium-chlorin, and magnesium-bacteriochlorin. Several configuration interaction (CI) methods, the PM3 (5,5) CIS and CISD, ZINDO/S CIS (n,n) with 2 < n