（C9H8N6O2）n（n＝1，2，3，4）分子体系非线性光学的理论研究.pdfVIP

华南师范大学学报 (自然科学版) 2013年 11月 JOURNALOF SOUTH CHINANORMALUNIVERSIrY 第45卷第 6期 Nov．2013 (NATURALSCIENCEEDITION) Vo1．45 No．6 文章编号：1000—5463(2013)06—0105—08 TheoreticalStudiesonNLOPropertiesof(C9H8N6O2) (n=1，2，3，4) GU Fenglong ，TIAN Si，PENG Liang (KeyLaboratoryofTheoreticalChemistryofEnvironment，MinistryofEducation； SchoolofChemistryandEnvironment，SouthChinaNormalUniversity，Guangzhou510006，China) Abstract：Thenonlinearoptical(NLO)propertiesof(C9H8N6O2) (n=1，2，3，4)havebeeninvestigated．Thestatic (hyper)polarizabilitiesofthesystemsareevaluatedbymethodsoftheHartree—Fock(HF)，DensityFunctionalTheory (DFT)，andM~ller—Plessetperturbationtheoryatthesecondorder(MP2)with6-31G “basisset．Thestructuresareopti— mizedatB3LYP／6—31G” leve1．Therearethreetypesofhydrogenbonds，N— H…O— C— C，N…H— N，andN— H… 0一C— N，andtheirlengthsareinaverage0．1963，0．1918and0．1909nm，respectively．AttheHF／6-31G “level， thefirsthyperpolarizability( )isincreasedduetomoreandmorehydrogenbondinteractionsinvolvedasnisincreased， i．e．30is246，596，1067，or1555(a．u．)forn：1，2，3，or4，respectively．Thestaticsecondhyperpolarizability (0)is1．4，4．3，7．8，or11．5(in10a．u．)，respectively，ofrn=1，2，3，or4．TheresultsshowthatAyfor =2， 3or4is14768，35627or58670a．u．，whichkeepsincreasingduetotheinteractionofmorehydrogenbondsasngrows． SinceAyhasanobviousincrease，itisattributedtothecooperativityofhydrogenbonds．Theinvestigationshowsthathy— drogenbondisaneffectivefactortodesignnew NLO materials． Keywords：NLO；hydrogenbond；cooperativity；(C9H8N6O2)(n=1，2，3，4) 中图分类号：06—04 文献标志码 ：A doi：10．6054／j．jscnun．2013．09．013 Thereisanincreasinginterestinnonlinearoptical