摘要
The INDO series of methods were used to optimize the structures of C n 76(-4≤n≤6) without any symmetry constriction. It was indicated that there are 30 kinds of bonds and 19 types of unique carbon atoms, but there are not Jahn Teller distortion in C n 76, which is different from C n 60 and C n 70. Furthermore, the C n 76 ions are less stable than C 76. Based on the optimized geometries, the electronic spectra were calculated by INDO/SCI method. It was shown that the NIR absorptions for C n 76 singlet will appear beyond \{1 000\} nm. Electronic transition was assigned theoretically and the reason of red shift for absorption peaks of C n 76 compared with those of C 76 was discussed.
The INDO series of methods were used to optimize the structures of C n 76(-4≤n≤6) without any symmetry constriction. It was indicated that there are 30 kinds of bonds and 19 types of unique carbon atoms, but there are not Jahn Teller distortion in C n 76, which is different from C n 60 and C n 70. Furthermore, the C n 76 ions are less stable than C 76. Based on the optimized geometries, the electronic spectra were calculated by INDO/SCI method. It was shown that the NIR absorptions for C n 76 singlet will appear beyond \{1 000\} nm. Electronic transition was assigned theoretically and the reason of red shift for absorption peaks of C n 76 compared with those of C 76 was discussed.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2001年第6期1019-1021,共3页
Chemical Journal of Chinese Universities
基金
吉林大学理论化学计算国家重点实验室资助
