1
???????????
2
1 ???(2D)??

• ???
• ????????????????,?Office??????Chemwin?CorelDraw
  ??,????????
• 2D???
• ?????????????,?Origin?Sigmaplot?

3

• ??? ?1???????

• ????????
• ????
• ??????????
• ????2????2??
• ???????????,??????
• ?????
• ??????
• ???????,??????(??x??,??????Windows???)

????Atkins Atkins Physical Chemistry
????????????Shift?????????????????Shift????????
????????????????,?Ctrl??????
4

• ??? ?2?HMO??

• ??Chemwin
• ???,?Shift??
• ???????,?Ctrl????????
• ????????,k(?Arrange-Space Objects)????,??30?
• G????????
• ??????????
• ??????,12221??
• ??(A), k,??????30??
• ???????
• ????T,??ab,?????Symbol
• ???????,???????
• ?????????

Chemwin???????????????????
5

• ??? ?4???2s?????????

• ??Origin
• ??Origin
• ??New Graph??
• GraphAdd Fuction Graph
• Plot Detail??,F1(x)?????
• x2(2-x)2exp(-x) /8 ?OK
• ??x??y?,??????
• ??,?????

Origin???????????????????
6

• ??? ?3???dxy?????????

• ??Origin
• ??Origin
• ????Data1??A(X)??
• ??Set Column Value
• ?????????(1-361)???(i-1)pi/180
• ??0360????
• ??B(Y),?????Y????
• (15/pi)0.50.25sin(col(A)2)
• ???????,????
• ??C(Y)?D(Y),???????
• col(B)cos(col(a))?col(B)sin(col(a))
• ??C(Y)set as X
• ??C(X2)?D(Y2),Plot Line??
• ????Graph1???1?,??Layer Property,???????,??????
• ????

7
2 ???(3D)??

• ???(?????,?????)
• ???Surfer,Calc 3D, ?
• ???(????????)
• ?????????Atom Orbital?VMD?Gabedit?GaussView?POVRA
  Y??

8

• ??? ?1.???3s????????

• ??Surfer
• ??Surfer
• ????
• ????(???250?),??
• z (27-18sqrt(xxyy)2(xxyy))exp(-sqrt(x
  xyy)/3)
• ???????out.grd
• ?????,??????,????,?????
• ???,??????,???????????,?????WMF??

9

• ??? ?2.???3s????????

• ??Surfer
• ??Surfer
• ????
• ????(?????),???0.2??
• z pow(((27-18sqrt(xxyy)2(xxyy))exp(-s
  qrt(xxyy)/3)),2)
• ????????out.grd
• ??????,??,?????????
• ??,??????
• ?????,?0????,20????
• ????????
• ????????5in(?????)
• ???????????????
• ???????,??????

10

• ??? ?3.????????

• ??Calc3D
• ??Calc3D
• ??????3D-Data
• ??????Z(x,y)
• ??????(8????????)
• 8sin(pix)sin(2piy)
• ??x,y???01
• ??Calculate??,?????
• ??z??????
• ??????
• ???????????
• ?????????????
• ????WMF??

11

• ??? ?4.????????

• ??SurfX3D
• ??SurfX3D
• Newf(x,y,z)0
• F(x,y,z)abs(C1C2C3)-0.1
• C1sin(2xpi)
• C2sin(2ypi)
• C3sin(2zpi)
• ????????
• RC1C2C31000
• G0
• B-C1C2C31000
• ??x,y,z??01,Mesh Size?50
• ????x,y,z????,??20
• ?Draw????
• C??????,?????VRML?POVRAY??

12

• ??? ?5. ???????

• ??Orbital Viewer
• ??New??,????4fz3??
• ??Orbital???
• n3,ld,m0,Done??3dz2??
• ??????????????????,???????
• ??????VRML1.0??

13

• ??? ?6. ???????

• ??POVRAY
• ????????,POVRAY????????????,??????,???????(??3pz
  .pov)
• ??POVRAY??????,????

Camera //?????? light_source
//???? Background //?????? union sphere
lt0,0,0gt, 1 pigment rgbt lt1,1,1,0gt finish F
//??? object //???? isosurface function
0.001z(6-sqrt(pow(x,2)pow(y,2)pow(z,2)))exp(-
sqrt(pow(x,2)pow(y,2)pow(z,2))/3)0.0007
contained_by sphere lt0,0,0gt Axis-1
accuracy 0.2 max_gradient 0.02 open
pigment rgbt lt1,0,0,0.0gt finish F
cylinder lt0,-Axis,0gt, lt0,Axis,0gt, 0.18/Scale
pigment rgb lt1.0,1.0,0.0gt finish F
//?? cone lt0,Axis,0gt, 0.72/Scale
lt0,Axis2.4/Scale,0gt, 0 pigment rgb
lt1.0,1.0,0.0gt finish F //?? //????? text
ttf "timesi.ttf" "x" 0.1 0.1 pigment rgb
lt1.0,1.0,0.0gt finish F scale 3.6/Scale
translatelt-3/Scale,0,Axis-1gt rotate lt-90,0,0gt
scale Scale //?????? rotate lt0,-3.3,0gt
//?????? translatelt 0, 0, 1 gt//????
14

• ??? ?7. ?????????

• ??Hyperchem(????)
• ????????
• ?????
• Setup?????????????AM1
• Compute????
• ComputeOrbitals
• ??????????
• ???????

15

• ??? ?8. ?????????

• ??Gaussian GaussView(????)
• ??????????
• Gaussian?????(AM1) chkben.chk
• GaussView??ben.chk
• ResultSurface
• Cubes ActionsNew Cube
• ??????,??11
• Surface ActionsNew Surface ????????
• ???BMP??

16

• ??? ?9. ?????????

• ??Arguslab(Free)
• ????????
• ?????,???(??)
• Calculation??Optimize Geometry
• QM???????????AM1
• Start????
• Calculation??Energy
• ??Surface??-??????1318 OK Start
• Surface-Make Surfaces
• ???MO18??Grid??,Creat
• Currently Defined Surface??Simple Surface
• ?Toggle Display?OK
• ???BMP?POV??

17

• ??? ?10. ?????????

• ??Gabedit(Free)
• ??????????
• ????????????????
• ????Gaussian???CH4????Cube????
• ???BMP?POV??

BMP
POVRAY
18
3 ?????(3D)??

• ??????????????
• Vewerlite,Gabedit, VMD,Argulab
• POVRAY
• ???????????POV??,??POVRAY??
• ??????
• ?????????????

19

• ??????

ArgusLab
Hyperchem
Viewer Pro
Molkel
GaussView
VMD
Gabedit
20

• ?1.ViewerLitePOVRAY????3D??

• ??ViewerLitePOVRAY
• ????????????
• ViewerLite?????D3d-1.msv
• ?????????
• FileSave as POV??D3d-1.pov
• POVRAY??D3d-1.pov
• ????????????
• ?Run??????(???BMP??)

21

• ?2. POVRAY????3D??????

• camera ?? orthographic ????
• ????,??????????,????????,?????????
• ????????,?????
• Run?????1???
• ?????????2??3

?1
?2
?3
22

• ?3. POVRAY????????

• ??
• GaussViewViewerLitePOVRAY
• ???????,???????
• GaussView????????
• EditPoint Group??Enable Point Symmetry
• ?Symmetrize???(??????)
• ???????MOL??
• ViewLite??,??????,??POV
• POVRAY?,??????
• ??BMP??

23
4 ?????(3D)??

• ?????
• ????ViewerLite
• ViewerLitePOVRAY
• ??????
• WinXMorph

24

• ???? ?1. ????3D??

• ??ViewerLitePOVRAY
• ?????????,????????

25

• ?????? ?2. ????????

• ??WinXMorph(Free ??)
• ?????????????????????????
• ??WinXMorph
• FileNew
• Symmetry ????-m3(Th) Accept
• Add Face ?210?,??110?,??Th?????????,????BMP?POV?V
  RML??
• ???321?,?????????
• ??????23(T)?????????????43(O)?????????

26
5 ??????

• POVRAY
• ??POVRAY???,??????????,??????????,?????,????????,
  ?????????

27

• ?1 ????????

• ??clock?????
• Povray.ini???
• Initial_Frame 1
• Final_Frame 16
• ??POVRAY,???????
• ???????,????

28

• ?2 ??????

• ??Gaussian?????????????
• GaussView??????????
• ?Gaussian????????????????,??,???????????

29
6 ????????

• ????????????
• http//struchem.nankai.edu.cn
• http//202.113.231.157

30
????????????

• ????
• ????????????????? (?? VRML)
• ????
• ?????????????????????????????? ???? ???????
  ???????(??)?????????(?? VRML)
• ?????
• ?????????????(??)
• H2 ???????(VRML)
• CH4?H2O?HF?O2???????(VRML)
• HMO??
• ????????HMO????????

• ????
• ?????????(?? VRML ????)
• ???????
• ?????????(VRML)
• ???????
• ??????? (???VRML)
• ????
• A1A4?????????(????????VRML)
• ????
• ????????(????????VRML)
• ????(????)
• ?????
• ??????????????????(VRML)

31

• PD Dr. Stefan Immel
• http//csi.chemie.tu-darmstadt.de/ak/immel/index.
  html
• Tutorials???????????????

• Reactions
• Hydrocarbons
• Chirality
• Symmetry
• Orbitals

32

• The Cambridge Crystallographic Data Centre (CCDC)
• http//www.ccdc.cam.ac.uk/
• Inorganic Crystal Structure Database
• http//icsd.ill.eu/icsd/
• RCSB Protein Data Bank
• http//www.rcsb.org/
• The Worldwide Protein Data Bank
• http//www.wwpdb.org/