硼氮掺杂富勒烯C34BN的分子第一超极化率理论-南京师范大学学报.PDF

32 1 () Vol. 32 No. 1 2009 3 JOURNAL OF NANJING NORMAL UNIVERSITY ( Natural Science Edition) M ar, 2009 硼氮掺杂富勒烯 C BN 的分子第一超 34 极化率理论研究 钱 旭, 朱小蕾, 邵志雅 (, 210009) [ ] HF /3- 21G C BN 17 . 34 . CPHF /3- 21G. , C BN B N 34 . [ ] C BN, CPH F, 34 [ ] O612. 4 [ ] A [] 2009) Theoretical Study on theM olecular FirstHyperpolarizability of B and NDoped Fullerene C BN 34 Q ian X u, Z hu X iao le,i S hao Z h iya (College ofC em istry and C em icalEng ineering, N anjing University of Tec nology, Nanjing 210009, C ina) Abstract: T e geom etries of 17 isom ers of C BN are optmi ized at t eHF /3- 21G level. V ibrational frequency analysis 34 is carried ou t at t e sam e level to exam ine w et er t e optmi ized structures are stab le or not. T e first yperpolarizab il ities of t ese isom ers are compu ted at t eCPHF /3- 21G level of t e t eory. T e resu lts dem onstrate t at t e substituted positions of B and N atom s in C BN, conjugated contents, polarizab ilities, and d ipolem om ents of system s sign ifican tly 34 affect t e first yperpolarizab ilities of t e isom ers of C BN. 34 K ey words: C BN fu llerene, CPHF, first yperp