Victor, !Muy bien! An excellent explanation.
> Programs like gaussian and aces already give you the components of the > dipole moment, e.g., for water Gaussian98 yields: > > Dipole moment (Debye): > X= 0.0004 Y= -2.3883 Z= 0.0000 Tot= 2.3883 > > and ACESII yields: > Components of electric dipole moment > X = 0.0000000000 Y = 0.0000000000 Z = -0.7800835971 So, you are saying that these vectors are already in the files. Egon, presumably we should read these values as part of the CDK io? > Just have to be careful with some unit conversions: I think Gaussian > uses angstroms and Debyes, while ACES uses bohr and atomic units. So, the units are file-type specific. It seems to me that we should convert them to angstroms as soon as we read them from the file. If we can get them read into CDK, then I can easily render the vector. Victor, Should the arrow be a different color (or have some other characteristic) to distinguish it from other vectors? Do you want a plus-sign '+' at the base of the arrow? Miguel >> Victor, can you assist me? >> >> Miguel > > Sure. We can think of a molecule as a bunch of charged points in space. > These charges are either positive or negative, so it is possible in > principle to reduce all the negative charges to one equivalent negative > charge, and all the positive charges to one equivalent positive charge. > These two fictitious charges define a vector known as the dipole moment. > The tip of the arrow, by convention, represents the negative charge and > the arrow has the following shape: +--->. So, for example, water has > the following charge distribution: > > H(+) > \ > O(-) > / > H(+) > > so its dipole moment will be like this, with the arrow exactly bisecting > the HOH angle: > > > H > \ > +--O-> > / > H > > > Programs like gaussian and aces already give you the components of the > dipole moment, e.g., for water Gaussian98 yields: > > Dipole moment (Debye): > X= 0.0004 Y= -2.3883 Z= 0.0000 Tot= 2.3883 > > and ACESII yields: > Components of electric dipole moment > X = 0.0000000000 Y = 0.0000000000 Z = -0.7800835971 > > Just have to be careful with some unit conversions: I think Gaussian > uses angstroms and Debyes, while ACES uses bohr and atomic units. > > Hope this helps. > > Have a nice day > > > ===== > Victor M. Rosas Garc�a > Theoretical Chemistry Apprentice > > e-mail: [EMAIL PROTECTED] > > __________________________________ > Do you Yahoo!? > Yahoo! Calendar - Free online calendar with sync to Outlook(TM). > http://calendar.yahoo.com -------------------------------------------------- Miguel Howard [EMAIL PROTECTED] c/Pe�a Primera 11-13 esc dcha 6B 37002 Salamanca Espa�a Spain -------------------------------------------------- telefono casa 923 27 10 82 movil 650 52 54 58 -------------------------------------------------- To call from the US dial 9:00 am Pacific US = home 011 34 923 27 10 82 12:00 noon Eastern US = cell 011 34 650 52 54 58 6:00 pm Spain -------------------------------------------------- ------------------------------------------------------- This SF.net email is sponsored by: Etnus, makers of TotalView, The best thread debugger on the planet. Designed with thread debugging features you've never dreamed of, try TotalView 6 free at www.etnus.com. _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
