新型d- p- a分子的设计及第一超极化率的理论研究 - 南京师范大学 .pdfVIP

33 1 () Vol. 33 No. 1 2010 3 JOURNAL OF NANJING NORMAL UNIVERSITY ( Natural Sci nc Edition) M ar, 2010 新型 D- P- A 分子的设计及第一超极化率 的理论研究 贾玉波, 朱小蕾, 江丽芝 (, , 210009) [ ] HF /6-31G( d) / /CPHF /6-31G ( d) 42 D- P - A . , . ( NLO ). [ ] , , , [ ] O626 [ ] A [ ] 100 1-46 16( 2010) 01-0073-05 N ew D - P- A M olecules Design and Theoretical Study on the F irst H yperpolarizability J ia Y ubo, Z hu X iao le,i J iang L izh i ( Stat K y Laboratory ofM at rials- O ri nt d Ch m icalE ngin ring, Co ll g of Ch m istry and Ch m ical Engin ring, Nanjing U n iv rsity ofT chnology, N anjing 210009, China) Abstrac t: Th optmi iz d g om tri s, first hyp rpolarizabiliti s, and oth r phy sical prop rti s of th d sign d 42 D- P- A m ol cul s ar inv stigat d using th H F/6-31G ( d) / /CPHF /6-31G ( d) m thod. Th ff ct of substitu nts, charg transf rs b tw n intram ol cular atom s, n rgy gaps ( ELUM O and EHOMO ) , and th dipol m om n ts on th first hyp rpo- larizab iliti s of syst m s is d iscuss d bas d on th calcu lat d r su lts, w hich provid s th or tical instruction for d signing and synth sizing h igh-p rform anc organ ic non lin ar optical ( NLO) m at rials. K ey word s: h t rocy cl , non-lin ar optics, first hyp rpolarizab ility, TCF , . D - P- A , D- P- A, . . D- P- A , , , P. 1995M lik ian[ 1] , ( TCF) , Da-l ton[ 2-6] TCF, TCF, B, D - P- A . 1 Dalton FTC[ 7] . FTCTCF, P, , . TCF, : 2009-02-24. : ( BK2008372)( . : , , , : . E-m ail: x lzhu@ njut. du. cn )