Solvig the radial Schr dinger equation of hydrogen atom for l = 0.pptVIP

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Solvig the radial Schr dinger equation of hydrogen atom for l = 0.ppt

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Solvig the radial Schr dinger equation of hydrogen atom for l = 0

Solving the radial Schr?dinger equation of hydrogen atom for l = 0 Yoon Tiem Leong Presentation at the Weekly coffee meeting, The Theory Group School of Physics, USM 21 Nov 2008 Time dependent Schrodinger Equation With separation of variable Time independent Schrodinger Equation in spherical coordinate The spatial function eigen function and the energy eigen value E are determined by solving an eigen value problem based on the time-independent Schrodinger equation Solving TISE with separation of variables Radial part simplified Atomic units Radial part simplified The second order differential equation to solve numerically In Mathematica, the differential equation is expressed as: (-r/2)u’’[r] – u’[r]-u[r]=e r u[r] Physical boundary conditions necessary for the s-state hydrogen atom R(r) ?0 as r?0 R (r) ? 0 as r?∞ Or equivalently u(r) ?0 as r?0 u (r) ? 0 as r?∞ From theory we also expect that as r?∞, u(r) ? rexp (-r) Numerical boundary conditions To solve a second order differential equation numerically, two boundary conditions are necessary Since from theory we expect as r?∞, u(r) ? r exp r Hence, in the numerical program, we set u(rmax)=rmax*Exp[rmax] For the second B.C: u(rmax-epsilon)=(rmax-epsilon)*Exp[rmax-epsilon] rmax has to be chosen (with some trial and error) such that it simulates a cut-off such that u effectively drops to zero when r rmax Eigen value of E The radial TISE for hydrogen is actually an eigen value problem, with discrete eigen value E that has to be solved for The numerical behavior of solution to u(r) is dependent on the value of E If E takes on the ‘true’ value, u(r) will behave properly, i.e. u(r =0)=0 Else the boundary condition u(r=0) = 0 will not be satisfied These behavior will show up in the Mathematica solution NDSolve command line sol[n_]:=NDSolve[ {-1u[r]-r/2u[r]-u[r]==r e[n]u[r], u[rmax]==rmax*Exp[-rmax], u[rmax-epsilon]==(rmax-epsilon)*Exp[-(rmax-epsilon)]}, u, {r,epsilon/5,rmax} ] Note that the range cannot be start