A screened potential molecular-orbital calculation of the π-electron system of porphyrin
- 1 October 1981
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 75 (7) , 3477-3484
- https://doi.org/10.1063/1.442457
Abstract
The excitation energies and oscillator strengths of the excited states of metal-free porphin were calculated by the screened potential which incorporates instantaneous polarization effects in the molecular Hartree–Fock field. The spectrum of the lowest excited states was reproduced without any use of empirical parameters. The energies of the lowest triplet 1 3B2u and singlet Q states were reproduced fairly well, while the B states were predicted to lie slightly higher than observed.Keywords
This publication has 36 references indexed in Scilit:
- STEREOELECTRONIC PROPERTIES OF PHOTOSYNTHETIC AND RELATED SYSTEMS—VI. AB INITIO CONFIGURATION INTERACTION CALCULATIONS ON THE GROUND AND LOWER EXCITED SINGLET AND TRIPLET STATES OF ETHYL BACTERIOCHLOROPHYLLIDE‐a AND ETHYL BACTERIOPHEOPHORBIDE‐a‡Photochemistry and Photobiology, 1980
- STEREOELECTRONIC PROPERTIES OF PHOTOSYNTHETIC AND RELATED SYSTEMS—VII. AB INITIO QUANTUM MECHANICAL CHARACTERIZATION OF THE ELECTRONIC STRUCTURE AND SPECTRA OF CHLOROPHYLLIDE a AND BACTERIOCHLOROPHYLLIDE a CATION RADICALSPhotochemistry and Photobiology, 1980
- Ab initio molecular orbital calculations of the cobalt porphine complex. I. LCAO SCF MO calculation of low‐spin, high‐spin, and π‐ionized states of Co‐porphineInternational Journal of Quantum Chemistry, 1978
- Oxygen binding to manganese porphyrin. An ab initio calculationJournal of the American Chemical Society, 1977
- Oxygen binding to iron porphyrins. An ab initio calculationJournal of the American Chemical Society, 1976
- Ab initio calculations on porphinInternational Journal of Quantum Chemistry, 1974
- The SCF Screened Potential in π-Electron SystemsBulletin of the Chemical Society of Japan, 1973
- Equation for the screened potentialInternational Journal of Quantum Chemistry, 1973
- Correlation Effects ofElectrons. I. ScreeningPhysical Review B, 1969
- Correlation Effects of π Electrons. II. Low-Lying Excitations of Polycyclic HydrocarbonsThe Journal of Chemical Physics, 1969