![]() ![]() Persson "Gaussian charge polarizable interaction potential for carbon dioxide", Journal of Chemical Physics 134 034312 (2011) Yung "Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model", Journal of Physical Chemistry 99 pp. Vogel "A new intermolecular potential energy surface for carbon dioxide from ab initio calculations", Chemical Physics 257 pp. Unlike interactions use the Lorentz-Berthelot combining rules. The molecular geometry is rigid, linear, with a C-C bond length set at the experimental value of 1.163 Å. Parameters for CO 2 for the Zhang and Duan modelĪre C having K and Å with a partial charge of 0.5888 e, and O having K and Å with a partial charge of -0.2944 e. The molecular geometry is rigid, linear, with a C-C bond length set at the experimental value of 1.16 Å. Parameters for CO 2 for use in the TraPPE force field are C having K and Å with a partial charge of 0.70 e, and O having K and Å with a partial charge of -0.35 e. ![]() SAPT (symmetry-adapted perturbation theory). Quadrupolar interactions or spherically averaged quadrupolar interactions, in conjunction with a single 12-6 Lennard-Jones site. Is a coarse–grained model having either explicit (point) Model B differed from models A1 and A2 in the use of the 9-6 Lennard-Jones potential, and model C was a three site model using the Lorentz-Berthelot combining rules for the C-O interactions. Murthy, Singer and McDonald proposed four models, two models (A1 and A2) consisting of two 12-6 Lennard-Jones sites located roughly on the oxygen atoms, plus a point quadrupole located at the molecular centre of mass. The Merker, Engin, Vrabec and Hasse modelĬonsists of three 12-6 Lennard-Jones sites along with a point quadrupole ( DÅ) placed on the carbon site. ![]() Gaussian charge polarizable carbon dioxide (GCPCDO) model. The elementary physical model (EPM) and EPM2 of Harris and Yung Ĭonsists of 12-6 Lennard-Jones sites in conjunction with partial charges centred on each of these sites. Don't worry about these.The BBV (Bock, Bich and Vogel) model. (There will be some whose meaning has not been explained. ![]() Note what default values of the major parameters CASTEP chose where you did not specify them explicitly. In particular check the section following the header which lists all of the input parameters, both explicit and default. Examine this file and try to understand the meaning of the various parts. This should only take a few seconds and produce a readable output file Si2.castep. Now run CASTEP using the 2-atom input files. Check the geometry of the input file is what you expect it to be before moving onto the next step.Ħ. The easiest way to do this in Jmol is to open a console window, click File => Console and type: It can be helpful to view multiple repeat units of your unit cell. Alternatively, you can drag and drop the Si2.cell file into the Jmol window, and Jmol will open it. To open the Si2.cell file using Jmol: open Jmol then use File => Open and navigate to your Si2.cell file. Many of the CASTEP outpuf files are viewable using Jmol. It is useful to view the structure before submitting your calculation using CASTEP. The Si_00.usp file is a pseudopotential file, you do not need to understand it at the moment.Ĥ. Examine the CASTEP input files Si2.cell and Si2.param using your favourite text editor (e.g. Unzip and untar them, then move into the new directoryģ. Get the files required for this exerciseĢ. ![]()
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