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the exact solution is known) this model ser!es as a good example of the application of approximation methods" #or real s$stems where exact solutions are either unknown or not possible approximation methods ser!e as the onl$ means b$ which scientists can estimate s$stem states and energies" %n real s$stems onl$ the h$drogen atom and &'( molecule are sol!ed exactly" All other atomic and molecular s$stems require approximation methods" )article in a 1D box * +ariation Model * #ind φ that is an approximate function representing the state of the s$stem that is exactl$ represented b$ ψ (which howe!er is usuall$ unknown if this s$stem is being applied)" %t can be pro!en that """"""" ∫ φ,Ĥφ dτ ≥ -gs ∫ φ,Ĥφ dτ ////////// ∫ φ,φ dτ if φ is normali.ed otherwise """"""" ≥ -gs

An approximate function for the 1D particle in a box is """" φ = x(a-x) #or this function do the following """""""""" 1" 0how that it meets the boundar$ conditions" if x = 0 then φ = 0 & if x = a then φ = 0 : this checks out. '" 1ormali.e the function (find the normali.ation constant)" A2 ∫0a φ2 dx = 1 & φ2 = x2a2 – 2ax3 x! A2 ∫0a φ2 dx = x3a2"3 – ax!"2 x#"#$0a = a#"3 – a#"2 a#"# = 1 = A2(a#"30) A = (30"a#)1"2 2" 0how that -φ n 3 -ψ n 4 find the 5 error in the calculated -" %φ&n = -1#'2"a#( ∫0a φ(d2φ"dx2) dx = -1#'2"a#( )2x3"3 – ax2$0a = #'2"a2( = #h2"(!π2(a2) = 0.12*+(h2"(a2) , 0.12#(h2"(a2) e--o- = 1.!. 6" )lot the function along with the Ψ 7 ('8a)18' sin(nπx8a) and compare" 9he plots of φ and φ (red) compared to ψ8ψ (black) 9he !ariational functions are a bit lower at the maxima"

' '

2 1.5 1 0.5 0 0 0.2 0.4 0.6 0.8 1

$ou can modif$ the perturbation operators b$ a trial and error process to obtain a better result" 1ote that with the !ariation method $ou don>t ha!e to ha!e an experimental Dtarget> to know if $ou are getting closer to the true result" &ow significant the potential energ$ term is depends on two parameters the potential energ$ force constant k and the si.obtained represents a better result than simpl$ ignoring the potential energ$ term but does not gi!e the actual energ$ !alue of the s$stem" <nless $ou ha!e a wa$ to measure the actual energ$ of the s$stem it cannot be determined how close $ou reall$ are" %f $ou do ha!e an Dexperimental> !alue for .e of the box a" 1ote that as the box gets larger the potential energ$ term makes a greater contribution to the total energ$" . ( Ĥ′ ( Ĥ′′ ( """""""" etc" where Ĥ′ makes a small but significant contribution to the energ$" 9o get the approximate energ$ of the s$stem one sol!es for -. @ a'8(?n'π') @ .&′ψn 7 ∫0a (2/a) • kx • sin'(nπx8a) dx 1" 0ol!e for -′ using a table of integrals" 'k8a ∫ x sin'cx dx 7 x'86 @ Ax sin('cx)8(6c)B @ Acos('cx)8(?c')B where c 7 (nπ8a) 7 k Aa'86 @ . (exact) and adds to it -′ (an expectation !alue)" <nlike the +ariation Method the resultant energ$ need not be greater than the actual energ$= 9o use the particle in a 1D box as a model let>s modif$ the s$stem b$ introducing a potential energ$ term inside the box such that + 7 kx" (k 7 kg s/') 1ote that the wa!efunction is unchanged Ψ 7 ('8a)18' sin(nπx8a) but this cannot be sol!ed when + is included in the potential energ$ term of Ĥ" 9herefore let Ĥ. 7 the same as the &amiltonian for the 1D box while Ĥ′ 7 onl$ the potential energ$ term (kx)" 9hus -. ( a'8(?n'π')B 7 ka8' . 7 n'h'8?ma' " -′ 7 ∫ ψn.)erturbation Model * 9his is often applied when the exact wa!e function is known but it is impossible to sol!e the &almitonian for the s$stem" :ften this is due to the potential energ$ term" %n such a case the &amiltonian can be separated into two (or more) parts""""""" Ĥ ≈ Ĥ. ( .C -o ( -′ 7 n'h'8?ma' ( ka8' 9he !alue of .

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