The present paper covers electronic structures and spectra of the bases and the base pairs of nucleic acids calculated by using the INDO/S method. For free bases we give the energy levels of ground states and transiti...The present paper covers electronic structures and spectra of the bases and the base pairs of nucleic acids calculated by using the INDO/S method. For free bases we give the energy levels of ground states and transition energies of low-lying excited states and discuss the band characters. The results indicate that the calculated spectra are in good agreement with experimental values. On the other hand, our calculations for A-T and G-C pairs are very beneficial to understanding hydrogen bond properties of these pairs.展开更多
The electronic singlet vertical excited states of photosynthetic reaction center(PSRC)in Rhodopseudomonas(Rps.)viridis were investigated by ZINDO and INDO/S methods.The effects of the interactions of pigment-pigment a...The electronic singlet vertical excited states of photosynthetic reaction center(PSRC)in Rhodopseudomonas(Rps.)viridis were investigated by ZINDO and INDO/S methods.The effects of the interactions of pigment-pigment and pigment-protein on the electronic excitations were examined.The calculation results showed that the interactions of pigment-pigment and pigment-protein play an important role in reasonably assigning the experimental absorption and circular dichroism(CD)spec-tra of PSRC in Rps.virids.By comparing the theoretically computed excited states with the experi-mental absorption and CD spectra,satisfactory assignments of the experimental spectroscopic peaks were achieved.展开更多
文摘The present paper covers electronic structures and spectra of the bases and the base pairs of nucleic acids calculated by using the INDO/S method. For free bases we give the energy levels of ground states and transition energies of low-lying excited states and discuss the band characters. The results indicate that the calculated spectra are in good agreement with experimental values. On the other hand, our calculations for A-T and G-C pairs are very beneficial to understanding hydrogen bond properties of these pairs.
基金This work was supported by the National Natural Science Foundation of China(Grant Nos.20203009 and 20432010)Hubei Province Science Foundations(Nos.2004ABC002 and 2005ABB012(a Grant for Young Distinguished Scholar))+1 种基金a Grant from the Ministry of Science and Technology of China(No.2004CCA00100)the China Scholarship Council.
文摘The electronic singlet vertical excited states of photosynthetic reaction center(PSRC)in Rhodopseudomonas(Rps.)viridis were investigated by ZINDO and INDO/S methods.The effects of the interactions of pigment-pigment and pigment-protein on the electronic excitations were examined.The calculation results showed that the interactions of pigment-pigment and pigment-protein play an important role in reasonably assigning the experimental absorption and circular dichroism(CD)spec-tra of PSRC in Rps.virids.By comparing the theoretically computed excited states with the experi-mental absorption and CD spectra,satisfactory assignments of the experimental spectroscopic peaks were achieved.
