SAC-CI Study on the Excited and Ionized States of Free-Base Porphin: Rydberg Excited States and Effect of Polarization and Rydberg Functions
作者： Y. Tokita , J. Hasegawa , H. Nakatsuji
DOI: 10.1021/JP9731361
关键词:
摘要: The ground, excited, and ionized states of free-base porphin (FBP) are reinvestigated by the SAC (symmetry-adapted cluster)/SAC-CI (configuration interaction) method. In particular, Rydberg excited states, valence−Rydberg mixing, effect polarization d-functions studied. lowest state would exist at around 5.5 eV with a weak intensity, but mixing is small. effects both relatively small for excitation energies main peaks, whereas affect considerably ionization spectrum.
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Melvin B. Robin, Higher Excited States of Polyatomic Molecules ,(1974)
Jan Almlöf, Ab initiocalculations on porphin International Journal of Quantum Chemistry. ,vol. 8, pp. 915- 924 ,(1974) , 10.1002/QUA.560080607
Charles Weiss, Hiroshi Kobayashi, Martin Gouterman, Spectra of porphyrins: Part III. Self-consistent molecular orbital calculations of porphyrin and related ring systems Journal of Molecular Spectroscopy. ,vol. 16, pp. 415- 450 ,(1965) , 10.1016/0022-2852(65)90132-3
J.D Petke, Gerald M Maggiora, Lester L Shipman, Ralph E Christoffersen, Stereoelectronic properties of photosynthetic and related systems: Ab initio configuration interaction calculations on the ground and lower excited singlet and triplet states of magnesium porphine and porphine Journal of Molecular Spectroscopy. ,vol. 71, pp. 311- 331 ,(1978) , 10.1016/0022-2852(78)90075-9
Manuela Merchán, Enrique Ortí, Björn O. Roos, Theoretical determination of the electronic spectrum of free base porphin principles and practice of constraint programming. ,vol. 226, pp. 27- 36 ,(1994) , 10.1016/0009-2614(94)00681-4
Hiroshi Nakatsuji, Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories Chemical Physics Letters. ,vol. 67, pp. 334- 342 ,(1979) , 10.1016/0009-2614(79)85173-8
A. J. McHugh, Martin Gouterman, Charles Weiss, Porphyrins XXIV. Energy, oscillator strength, and Zeeman splitting calculations (SCMO-CI) for phthalocyanine, porphyrins, and related ring systems Theoretical Chemistry Accounts. ,vol. 24, pp. 346- 370 ,(1972) , 10.1007/BF01007552
P. Dupuis, R. Roberge, C. Sandorfy, The very low ionization potentials of porphyrins and the possible role of rydberg states in photosynthesis Chemical Physics Letters. ,vol. 75, pp. 434- 437 ,(1980) , 10.1016/0009-2614(80)80549-5
N. Nakatsuji, Cluster expansion of the wavefunction. Excited states Chemical Physics Letters. ,vol. 59, pp. 362- 364 ,(1978) , 10.1016/0009-2614(78)89113-1
M. Sundbom, Bo E. Samuelsson, Göran O. Steen, Ulrich Schwieter, Jaakko Paasivirta, Semi-empirical Molecular Orbital Studies of Neutral Porphin, PH2, the Dianion P(2-), and the Dication PH4(2+). Acta Chemica Scandinavica. ,vol. 22, pp. 1317- 1326 ,(1968) , 10.3891/ACTA.CHEM.SCAND.22-1317