引用本文:
Ying LIU, Yong Jun LIU, Cheng Bu LIU. Theoretical Studies on Electronic Spectra and Second-order Non-linear Optical Properties of N-methyl-2-(2'-thiophene)-pyrrolo [3,4]C60[J]. Chinese Chemical Letters,
2001, 12(8): 719-722.
Citation: Ying LIU, Yong Jun LIU, Cheng Bu LIU. Theoretical Studies on Electronic Spectra and Second-order Non-linear Optical Properties of N-methyl-2-(2'-thiophene)-pyrrolo [3,4]C60[J]. Chinese Chemical Letters, 2001, 12(8): 719-722.
Citation: Ying LIU, Yong Jun LIU, Cheng Bu LIU. Theoretical Studies on Electronic Spectra and Second-order Non-linear Optical Properties of N-methyl-2-(2'-thiophene)-pyrrolo [3,4]C60[J]. Chinese Chemical Letters, 2001, 12(8): 719-722.
Theoretical Studies on Electronic Spectra and Second-order Non-linear Optical Properties of N-methyl-2-(2'-thiophene)-pyrrolo [3,4]C60
摘要:
By using AM1 method, the structures and electronic properties of N-methyl-2-(2'-thio-phene)-pyrrolo [3,4]C60 (MTPC) and N-methyl-pyrrolo [3,4]C60 (MPC) have been studied. Based on the AM1 geometry optimizing, the electronic spectra and second-order nonlinear optical polarizabil-ities (β) of MTPC and MPC were calculated by using INDO/SCI method combined with Sum-Over-States (SOS) expression.
English
Theoretical Studies on Electronic Spectra and Second-order Non-linear Optical Properties of N-methyl-2-(2'-thiophene)-pyrrolo [3,4]C60
Abstract:
By using AM1 method, the structures and electronic properties of N-methyl-2-(2'-thio-phene)-pyrrolo [3,4]C60 (MTPC) and N-methyl-pyrrolo [3,4]C60 (MPC) have been studied. Based on the AM1 geometry optimizing, the electronic spectra and second-order nonlinear optical polarizabil-ities (β) of MTPC and MPC were calculated by using INDO/SCI method combined with Sum-Over-States (SOS) expression.
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