12_variation_perturbation_matrixhq

577 10 if the basis functions were eigenfunctions of

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Unformatted text preview: function? left multiply by (12) + (18) + ˆ H ( 0) n (0) E (0) n (0) (19) + , rearranging for each (20) adjoint ˆ n (0) H (0) n (0) E (0) where (21) (22) first-order wavefunction | ∗ (23) where 24 10/7/2013 input parameters, atomic units Particle-in-Box Energies and Wavefunction hbar 1 E( n ) L 10 m 1 2 2 hbar 2 n 2 2 0.02 ( n x) 8 m L E( 1) 0.049 2 L n x L sin E( 2) 0.197 Particle-in-a-Ramped-Box 1st Order Perturbation Coefficients for Wavefunction L ( i x) x ( 1 x) dx i 2 10 c 0 ( x) ( 1 x) E( 1) E( i) i ci (i x) i c i 0.243 0 0.6 3.893·10-3 0 0.4 4.597·10-4 0 ( x) 1.051·10-4 0.2 0 Vi 0.5 Energy (Hartree) i .2 e v . ev 0 3.386·10-5 0 5 10 x 0.4 2i .2 e v 1 0.3 e v 1 3i .2 e v 2 0.2 e v 2 . 0.1 0 10 5 0 5 10 15 20 ri Position (Bohr) 25...
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This document was uploaded on 01/19/2014.

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