HyperChem应用 水分子轨道计算（HyperChem applied water molecular orbital calculation）

1、HyperChem应用 水分子轨道计算（HyperChem applied water molecular orbital calculation）HyperChem applied water molecular orbital calculation| resources download | image center | chemistry BBS | yandyb7|Article information front page|The news bulletin|Professional English|Ones deceased father grind test abundantl

2、y|Knowledge a bit|Software tutorial|The experiment technology|Literature retrieval|Professional disciplines|Chemistry a brief history of|Your current location: article software tutorial article body user login to new user registrationHyperChem applied water molecular orbital calculation heat font: s

3、mall sizeHyperChem applied water molecular orbital calculationAuthor: the source of the article in the water cloud: original number of hits: 505 update time: 2005-11-11HyperChem applied water molecular orbital calculationConstructional water molecule1. In the Display menu, make sure the Show open Hy

4、drogens, Perspective of Rendering Sticks dialog bar closed.2. Close the Default Element in the dialog box Explicit Hydrogens, set the Default Element for O.3. Draw an oxygen atom in your workspace.4. Double-click Selection to activate the Model Builder. It automatically adds hydrogen to oxygen.5. Se

5、t Label to add element symbol. The result: HO HThe bond Angle is 109 degrees.Structure of the calibrationSelect Align Molecules in the Edit menu.2. Select Secondary in the Align dialog box, and choose Y Axis With the dialog box.3. Close Minor Axis.Choose OK.To get this water molecule:H H. O5. Save t

6、he structure as h2o. Hin.Atomic charge1. Open the Labels dialog box.Take the Charge as Atom and click OK.Calculating wave function1. Select Semi - empirical in the Setup menu.2. Select the CNDO method. Select the Options.There are other options, of course.Use the following values in the Options dial

7、og for Semi - :Total charge: 0, Spin multiplicity: 1, Spin Pairing: RHF,State: Lowest, Convergence limit: 0.0001, Iteration limit: 50,Accelerate convergence: NO.This means that the difference between the values of the two iterations is less than 0.0001 kcal/mol, and the number of overlapped times ha

8、s reached the maximum number of times 50 times.Choose OK to go back to the workspace.5. Select Single Point in the Compute menu.Results: energy, gradient, and atomic charge are shown in the figure below:0.145 0.145 0.290Lower left corner:Energy = 320.414117, Gradient = 320.414117, Symmetry = C2V(the

9、 results may be slightly different.)Draw potentialCancel the labels.2. Select the Plot Molecular Properties from the Compute menu and open the Plot Molecular PropertiesOptions dialog box.3. Choose the Electrostatic Potentia and 2 d Contours.4. Click the Contour Grid TAB to display the Grid.5. Set Ho

10、rizontal grid points to 60.6. Set Vertical grid points to 60.7. Set Contour levels to 30.8. Set Plane Offset to 0.5 angstrom.Select OK to start the calculation.10. In a moment, the electrostatic potential will be displayed.11. Re-open the Plot Molecular Properties Options dialog box to specify 3D Is

11、osurface to replace 2D Contours.12. Click the iso surface Rendering TAB to display the iso surface Rendering properties menu. In the ElectrostaticPotential value in the text box to specify a value of 0.1, contour choice type of Rendering for the Shaded surface.13. Click the Isosurface Grid TAB to di

12、splay the Isosurface Grid properties menu. Set to Medium grid.Click OK to start the calculation.15. Re-open the Plot Molecular Properties Options dialog to specify 3D Mapped Isosurface.16. Click the iso surface Rendering tag. Specify Total charge density contour in the text boxThe value of 0.135, se

13、lect the Gouraud shaded surface as a type of Rendering.17. Click the Mapped Function TAB. Specify the Minimum value of -1.0, the Maximum value of 1.0, and guarantee the Display RangeThe Legend option opens.Click OK to start the calculation.Draw the total charge densityBecause the semi-empirical meth

14、od in HyperChem does not include the inner layer electrons, the charge density shown is the valence charge density.Drawing total charge density:1. Open the Plot Molecular Properties dialog box.2. Select the Total Charge Density type, select 2D Contours, and click OK to close the dialog box.The total

15、 charge density can also be shown in 3D Surface, but not in the Mapped 3D Surface.Article entry: yishui, responsibility editor of water cloudLast article: HyperChem applied the lowest electron excited state of ethyleneThe next article: a good helper ChemSketch for chemical structurepublish comments

16、add a collection tell a friend print this article close the windowLatest hot spots for the latest recommendationsrecommended 2006 new Oriental test EnglishFrom 1925 to 1960From 1900 to 1924Chemical brief history of 1850-19001850 years agoCommon acid-base indicatorTLC reagent and formula of total 5TL

17、C reagent and formula of total 4TLC reagent and formula 3TLC reagents and formulations of total 2recommended 2006 new Oriental test EnglishFrom 1925 to 1960From 1900 to 1924Chemical brief history of 1850-19001850 years agoCommon acid-base indicatorIn 2006, the economic and mathematics test of the economyThe site will be the same for your teachersHyperChem applied ethylene lowest electro