代数方法计算正四面体分子伸缩振动能谱.

1、(iu17?jiu3?u2000? e7?-Xoo?Xo?di? -.17,M.3Vol.,2000JulCHINESEJOURNALOFATOMICANDMOLECULARPHYSICS? 矽:1000-0364(2000)03-0431-05Uey ? ?y ?i? ?X6e?u?XO?2? ?丄? ,?*ctey?o?d?2?Up?i b?4(43000)?ao a 6?1?!?U(Uy?Di,?y ?i?X6?e?u?X? DDa? d?D? ,?Di3e1|2)l?6 16? f?S? up? ?i 6?e 1?e?i 1? e? 2?e?0.1244? X?D?1 ?2ai?i?u

2、?Xey?Y,nDcm。1?u，e:uey;?y?i?X6;?u?X2)U(?Di? ?ddC?:O582?Xee?:A-11by?1a?X e1?e?e?1?id?ae?i鈔鈔?m?di?Did?D? ?d-X6?X6 1?X0?u?X?id?1?t。b? ?X?03?-X!?c?X-6?d?ou 0 i? -?a?o?D?ey?-X6?X6i?X?u?。?aa?2,3 ?i?1?a?6b?B20V 0? 6?o?y ?D 11?e e?d?-X6 ?X6i?O佐？佐？?？，34,51?i?1?eo?a0?D?a? X6d?Di。？6UX。/?Y2oXY3-?X6?i?e?X,67 a, ?

3、 1d?a?/Uy?Die?2l?e !?D ioid?uey?D id?D? ?X 6i?XE?u?X。89b6De?o 66?U(oU(uey ?e?ee?-X6?X 6o?D?ey?-X6?X6?X=?u?X,?a3)5)d?Di?e? ?u?i?X6?RI?XaX?6e?e?uo?/uey?D?,i?a?？ ?2?oX5u|d?d?-X6?X6i?Xaea。o?a ?i? i-e? ?d?-X6?X6i? ?)Xa?X?6e?e?a?1011?,?a?Fuey?Di? ?d? b?X,2)rankee?X?u?1?d?U(3 ?X6?ii? ?u?Xe?p?d?o?i?D1?o?u?D

4、,?o?6?1 ?p?U(uey?D i?D? ?y ?i? ?X 6e? ?,2)20206 |?ou1de?D?u1?2a?ad?Xof?S nD4？x。? ?u?X0?a6Da?卩?,1220ep?eey?Y? 1?6D? ?ud?Di? ?1y;?te?a? ?X6；?e?u6Do?-X 61,1?和？eV土PS,66.32614c86.873Snm,XH4?X 6? i?0? ?和？ e211 W1313-1(D?,o?u?6Dp? ?D?Deo a 6d?e?X-3? ?o?o?e X?e 6?U(uey?e e?e2)cm?,6?Zd?eoap?2?11? i? ? 1t ?X?

5、ud?e?o6 f1yX?6?ac?e p?ey?Y,?a?Q?1?2ap?p?u?。X?)6?o?Xo?-?o i?o* e?e?u:1999-12-09o?u?e ?:ctey?o?p?aXe?u? (98011 )LX? ?o?e：c?Z?(?D,o tey?od1C?o?d?p?ieu,2e?,?a 6(?d? ?d?D?o1962-),412?-X6 6?X6?d?_2HHHe2?D16?6 |6?6u?y?i?X6X?3?eoe?T?o? oy? ?U( uey?e e?X-?e?,2)Y4,Y? ?：d?d|p?6o?ue?034(2)2342),4(56718,6728,671

6、8,67489:,:,:,:9;=1214 9:567289:567189:567489:?X6?Ucey,?X6e?p? ?d?X6e/,6789:?4):; ?e? puXi? ?_d?X6e/,?;=?a D?7? ?6u?d?d 佥*6?e?aie p?,? 7A 7B:oDDDD2ueu?u?u X?3?oX?p? o?U(2)，ueye?6e?X6C7,E,E,EI,JF, G,H,DDDDDD6E,E8=KLE,6E,E8=2LEH,K,11K,F,G,11H, DDDD67,E8=H,67,E8=HH,1K,1?o?X6p?d?e)d Z?U1(2)0U2(2)0U1(2)0U

7、4(2)234(2)034(2)034(2)12111868O2=6F,G,FEG,F,DDDDDEE71O2,P1M(1),1=2H,H,1G7DDDDD;EE,P1,1=EF,G,1FEG,F,1DD?ee?N?ad?M?QR?X6f?1t?X?ua?STUM:?o |u,11D? ?D3o?a?X-o?D?ee?u?6 |6u?Di? p? ?DV?uo Y?u；,VV,1WX1D1X十 6?oV1？ee?d? ?o a?p?o?e?a?0?a D? ? ?u?60?u?p?6?ae?DZ6718,6728,67489:,:,:9;5MN6718,6728,67489:,:,:9;512

8、4=G:7F:DZ6718,6728,67489:,:,:9;5M56718,6728,67489:,:,:9;)1G(1DZ6718,6728,67489:,:,:9;5;56718,6728,67489:,:,:9;,11241O2=6:(:)(7G:)(71G:)8L,L,1F11F1F1MG1F1O26:(:)(71G:)(7G:)8L,L,1F11F1G1AAF16;12,1F_1,1F_? ?D_?6o|?! ?6o。?Di(e?6DPy?2?_e?P12)12o_1 e?5?3ey,ey_?u?6e e p?e1?2a?al?de?； aa?u? ?60?u?Du?_(J?X u

9、 2e? ey7,?ue?,_,12ol1d?1?3ey,6 2-?e?c2? ?u?X6；?ey?Yd/?；?pp?3?p?e?,?u?ee? ?X6?O118 ? ?e?5?x?ua?)?l6 u?p?x?c?x-6?6。2H6128X十?a(e?6|6?p?o?dyX6,?0?6?u?D?12)ab,4-?X6X?D?1?2ap?p?ei? ?u?X?u?e?xu?a?x6$；?le6uclb?ep?e?u?。6ee p?e?p,d6?X6?ac? ?- 3,2 ?e?0?e 0?e? (2) ?Dp? ?ey。pu17?pu3?uO2?pe：uey ?- 3? ?y?i? ?X 6e?

10、 ?u?X433ex?e?0?De 0 a? ?(?u?3?u?,?a ? ?6 6?0? 0?uDe 0 a?3?2)e?p?6?a。14,15?u?ed?o?o ?e? ?y ?o ? ? ? ? ?,? ? ? *?d?-xo?xoo?oC? ?eoDo?,?3?a?a?oa?a?xoe?oe?ou?3? e?3?uo?i?e?。?u?3?u10,1120? ?0?ae?1D?e?e? ?x u 2e?eyN,0?e?p?- ?0?OU1,SnD4?X0；?e?：?0?e?N=3e?o?1 ?y ? ey。e?o0?0?o?X0?ac?e? e?Dp?ey?0,2)?o?3ey入?ao?

11、p?ea?oeX?D?eX?2?cdoaa?,入，12oi 入 31c =2艺(E)(3)calGEobs.m-p? ?Dme?1?2a?p p? ey, ?e?m-p?2?e?m, e?ad?eo 0do)y?ey? ip e?2?ey ey? ,3e? 2? D?战？战？U?c,?a 1?e?eX-e?d?a;o?oD?2?p?e p?eey?Yo?a e?p?2?ey,?a c?o?p?e p? eey ?Y2?0y?e ? 2?o?ao?ep?eey?Yp?p?p?ex?2?c?p?p?ey?2?ey?p e?=0.124cm入5.22796cm,入0.29934cm,入.02589c

12、m(4)1=12=-13=-0?aa? e?,?0? 2? ?u?p? ?poo?ao p?e p?e?p aD?uH?D。oe2?ey?p(oiN=4)?0?1?O?a?Xu?a?XoeyVu? ?poi?2a?p(NormalLocalv1v32v1100010002000rA1F2A1Calculated1366.221351369.328152705.7338512ObservedNormalLocalv1+v33v120003000rF2A1F2Calculated2706.415774013.978724014.0166412Observed1366.326141369.43167

13、2706.271984014.015864014.03621v2705.686032001+v3302?eD?oD?2a?卩p? ?u?(cm-1)Normal2v3v1+v32v3vv1+23vv1+23vv1+233v33v33v33v34v13v1+v32vv1+232vv1+232vv1+23vv1+33Local11001100111002100210021002100210011101110400040003100310031003100rA1F2EA1F2EF2F1A1F2A1F2A1F2EF2Calculated2714.310552716.735442718.05762403

14、0.048404031.919134033.276154035.198714036.279394042.733754045.012595291.236875291.470295318.564215320.265315321.025295321.04201Normal4v35v14v1+v3v3v1+23v3v1+23v3v1+23v2v1+33v2v1+33v2v1+33v2v1+33vv1+43vv1+43vv1+43vv1+43vv1+435v3Local1111500050004100410041004100410032003200320032003200311031103110rA1A

15、1F2A1F2EF2F1A1F2EF2F1A1F2F2latedCalcu5351.562276537.991016537.991016575.712206575.753236578.067606578.085616578.085616594.490306594.867106595.027996599.309116599.608416604.614456605.720566606.88523434?- xoo?xo?d?2000?eD?2?eD?oD?2a?卩 p? ?u?(cm-1)vv1+33vv1+33vv1+334v34v34v34v34v34v33100220022002200220

16、02110211021102110F1A1F2EA1F2F2F1E5321.739395330.455435330.899255331.457815336.852885338.478155340.756485343 .114125343.26966vv1+435v3vv1+435v35v35v35v35v35v3311031102210221022102210211122102111EF1A1F2EF2A1F1F26607.878406607.880236614.134156615.728686618.352806618.724686623.826076619 .617326628.95913

17、3?a?o 1?1120?o?o?1?U(? ?a?1d?o?o?-2)uey?DiSnD4 ?Xo ?e?u?X,?aO?a?XD?1?2ay?u?e 战 e?u?,?eX? 2?e?0e?a?ab7?Dg?ey?e 42?.124cm-1,oe?aD?2?ey?卩o1Xu2e?eyN=3?o?a?Xu?a?XoeayV5e,e?ouA1o1F ?13卩t,?ouS?ao?卩t?o?uV7e3?o2?ey?卩(iH2-?。0 卩?ei?-4)e?eo?ei?-?u?卩?D3o1?a?YX 十 o?(?X?3?,|入|)e?u?卩?-?D3o1X 十 o a?p?Q32X十 o?e( o ue

18、y?D1?2?ey?D?卩?-?Xo?u2?|入|)e?X-o?e(|入|o1|cD?o123D?空？ oDy?a? p?ea。?uU(?o?u?a0?Xo?u? ?d:02u? ?e?o i?u? 2)uey?D i?,? u?X 战o1?e,o eu euep?eey?Y,?o?2?卩?2? ?3u?aD?o?ao?Di?1?e6?d16?D? ?u?Xo；? ?u?X,?do?d1?u?up? ? !?。2?X?31ue-,D?zu?0.H2Xof? X=?u?d?D? 1D? ?u?,.? (71997,42:268-272.SeJ?ee|D?/u?0,?31ue-.N2.?D1u?(

19、,1998,28:2430?e?up?e?u? ? 1a?XJB?-)246.?d?；1993,6:441448.2? ?e 土？XO?u?e?u?oo?J3L L:awMM,D uncan JLocalmodea ndno rmalmodestretchi ngvibrati on sinXH4a ndXH3systems,Kr.Mo.P.,1994,83:757770.beyo ndthexelatio nsJlhys4 C,G.COmoleculeby nonlin-hemXRouQQ,Pa ngXFalculatio no fvibrati on ale nergyspectraofH

20、2 .C.J.C.,1997,10:145149.2spectrumofDOb ynon li nearqua ntumtheoryJhi nhem.Phys.C.J.C.,1998,11:24245.elJhinhem.Phys.C.P.L.,1996,13:660663;Cearqua ntumtheoryJhi nhysettalculatio nforstretchi ngvibrati onal5 C,G.Hi-hen XRouQQ,Pa ngXFghe nergyvibrati on alspectrumofphosphi neviaa non li nearmod-iu17?Uu

21、3?uO2?卩 e:uey ?- ? ?y ?i? ?X oe?u?X4356 Ho-.uXW,XieM,MaZQ.Boso nrealizatio nm odelappliedtohighlyexcitedvibrati on sofH2OJ -.An.P.(,1998,263:340352.trahedralmoleculesi nboso nrealizatio nm odelsJ nhysNY)7 Os.Ad.C.,1996,93:455649.sA.Algebraicmodelsi nm olecularspectroscopyJvhem.Phys8D,Yi.Al- .i ngSLX

22、Zgebraicapproachtotherotati on alvibrati onalspectrafordiatomicmoleculesJ .J.At.P.,1990,7:16811684.Chi nom&Molhys?Di9oueoC(y?-Xo?XoUU(5).?-X0?X0?d?997,14:553556;?D?ey?-Xo?X oUJ?Di?Du?o ia?ue?X?e(5).?D1u?(,1998,28:924929.JA?-) .P.R.L.,1991,66:29762979.moleculesJhysevett11F,e.Ag.ra nkA,L emusLtale

23、 neralalgebraicmodelformolecularvibrati on alspectrosco pyJ.J.Mo.S.,1997,184:gebraicdescripti ono fstretch ingan dbe ndin gvibrati on sofoz on eJlped oc111.12Ha,e.Vi1lo nenM ,Halo nen Ltalbrati on ale nergylocalizatio nin thestretchi ngvibrati onal (120000),(2000),a3000)b .J .C.,1998,A1/2224FA1/F nd

24、(A1/Fa ndsystemsofSJhem.Phy D.R.,1997,5:34013405;Ho.OvPhysevA5uXW,XieM,etalerto nespectraa ndin te nsitiesofte-10l,OsachelloFsA.Modelofncoupleda nharm on icoscillatorsa ndapplica .P.(,1996,252:211238;P-,Ar.,S-AnnH ysNY)erezBernalFiasJM,etalymmetryadaptedal-108:92859290.J .Mo.S.,1996,175:289295.deri nfraredi nten sitymodelJIpectroc?3?0?e?,14? ?D? .?d?Du?eo?.?:1998.M.I.J.T.P.,1998,37:841855.groupsJ nterheorhy