From: Robert H. <ha...@st...> - 2010-10-07 13:20:14
|
Pshemak, Here's the radial calculation: private float psi_Znuc = 1; // hydrogen private double radialPart(double r) { double rho = 2 * psi_Znuc * r / psi_n / A0; double sum = 0; for (int p = 0; p <= psi_n - psi_l - 1; p++) sum += Math.pow(-rho, p) * rfactor[p]; return Math.exp(-rho / 2) * Math.pow(rho, psi_l) * sum; } where A0 is 0.52918 and r is in Angstroms. psi_n, psi_l are the quantum numbers n and l. So, yes, that's "r (in bohr) and Z (in electron-charge units)" Bob On Wed, Oct 6, 2010 at 11:14 AM, Pshemak Maslak <pm...@ch...> wrote: > On 10/6/2010 11:20 AM, Robert Hanson wrote: > > just looked good. It's a cutoff for the psi function. I believe that's > unitless. > > > What I meant is that I assumed that values of r (in bohr) and Z (in > electron-charge units) are used to calculate psi. Is that correct? > > Thanks, > > PM > > (for example 1s = (1/sqrt(pi))*Z^(3/2)*exp(-Zr) > > > > > On Wed, Oct 6, 2010 at 8:57 AM, Pshemak Maslak <pm...@ch...> wrote: > >> On 10/6/2010 9:24 AM, Robert Hanson wrote: >> >> The Java console reports the cutoff. I think it's 0.05. >> >> >> I found: >> >> MOs 0.05 >> atomic orbitals 0.14 >> >> Is there a "graphical" rationale for selecting certain values? >> >> Are these wavefunction values in atomic units? >> >> Thanks, >> >> PM >> >> >> >> >> >> >> >> On Wed, Oct 6, 2010 at 8:12 AM, Pshemak Maslak <pm...@ch...> wrote: >> >>> I have a general question: >>> >>> What are the default cutoff values for atomic and molecular orbitals >>> isosurfaces generated by Jmol. Are they listed somewhere? >>> >>> Thanks, >>> >>> PM >>> >> >> >> >> ------------------------------------------------------------------------------ >> Beautiful is writing same markup. Internet Explorer 9 supports >> standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. >> Spend less time writing and rewriting code and more time creating great >> experiences on the web. Be a part of the beta today. >> http://p.sf.net/sfu/beautyoftheweb >> _______________________________________________ >> Jmol-users mailing list >> Jmo...@li... >> https://lists.sourceforge.net/lists/listinfo/jmol-users >> >> > > > -- > Robert M. Hanson > Professor of Chemistry > St. Olaf College > 1520 St. Olaf Ave. > Northfield, MN 55057 > http://www.stolaf.edu/people/hansonr > phone: 507-786-3107 > > > If nature does not answer first what we want, > it is better to take what answer we get. > > -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 > > > ------------------------------------------------------------------------------ > Beautiful is writing same markup. Internet Explorer 9 supports > standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. > Spend less time writing and rewriting code and more time creating great > experiences on the web. Be a part of the beta today.http://p.sf.net/sfu/beautyoftheweb > > > _______________________________________________ > Jmol-users mailing lis...@li...https://lists.sourceforge.net/lists/listinfo/jmol-users > > > > > ------------------------------------------------------------------------------ > Beautiful is writing same markup. Internet Explorer 9 supports > standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. > Spend less time writing and rewriting code and more time creating great > experiences on the web. Be a part of the beta today. > http://p.sf.net/sfu/beautyoftheweb > _______________________________________________ > Jmol-users mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-users > > -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 |