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Función de onda.
In[1]:= Ψi[r_] := Ni ⅇ-α r r0 - γ r
Ψe[r_] := Ne r-1 ⅇ-β r
Energía potencial
In[3]:= Vi[rStar_, Z_] := - Z rStar
Ve[V0_] := V0
Condición de continuidad
In[5]:= Solve[Ψi[r0] ⩵ Ψe[r0] , Ne][[1, 1, 2]]
resuelve
0<γ<1
PPresentacionMarin&Cruz.nb 3
Normalizando
In[6]:= Integrales = 4 π IntegrateΨi[r] * Ψi[r] r2 , {r, 0, r0} +
integra
IntegrateΨe[r] * Ψe[r] r2 , {r, r0, Infinity}[[1]] // FullSimplify
integra infinito simplifica completamente
3 r0 α β γ - 1 + ⅇ2 r0 α + 2 γ + r02 α2 β - 1 + ⅇ2 r0 α - 6 - 1 + γ γ
Out[13]= - ⅇ-r β - 4 + β2 r
Enegria 1s
In[16]:= E1s = Ni2 IntegrateΨi[r] Ni HIΨi 4 π r2 , {r, 0, r0} +
integra
Ne2 Integrate(Ψe[r] / Ne) HIΨe 4 π r2 , {r, r0, Infinity}[[1]] /.
integra infinito
{Ni → Ninterior, Ne → Nexterior} // FullSimplify
simplifica completamente
2
Out[16]= α β 2 r04 α4 (α - β) - 1 + γ + - 1 + ⅇ2 r0 α - 3 + α γ2 -
r0 α γ 4 + ⅇ2 r0 α (- 4 + α) - α + 2 - 3 + α γ - 2 r03 α3 - 1 + γ 2 - α + 2 - 1 + α γ +
r02 α2 2 + ⅇ2 r0 α - 2 + α - α + 2 (- 4 + α) γ - 2 - 3 + α γ2
2 r04 α4 (α - β) - 1 + γ2 + 3 - 1 + ⅇ2 r0 α β γ2 - 2 r03 α3 β - 1 + γ - 1 + 2 γ -
3 r0 α β γ - 1 + ⅇ2 r0 α + 2 γ + r02 α2 β - 1 + ⅇ2 r0 α - 6 - 1 + γ γ
integra infinito
{Ni → Ninterior, Ne → Nexterior} // FullSimplify
simplifica completamente
2
Out[17]= α 2 r04 α4 (4 + (α - β) β) - 1 + γ + - 1 + ⅇ2 r0 α - 3 + α β γ2 -
r0 α β γ 4 + ⅇ2 r0 α (- 4 + α) - α + 2 - 3 + α γ - 2 r03 α3 β - 1 + γ 2 - α + 2 - 1 + α γ +
r02 α2 β 2 + ⅇ2 r0 α - 2 + α - α + 2 (- 4 + α) γ - 2 - 3 + α γ2
2 r04 α4 (α - β) - 1 + γ2 + 3 - 1 + ⅇ2 r0 α β γ2 - 2 r03 α3 β - 1 + γ - 1 + 2 γ -
3 r0 α β γ - 1 + ⅇ2 r0 α + 2 γ + r02 α2 β - 1 + ⅇ2 r0 α - 6 - 1 + γ γ
integra infinito
{Ni → Ninterior, Ne → Nexterior} // FullSimplify
simplifica completamente
Out[19]= α 1 + r0 α - 1 + γ - 2 γ
4 r03 α3 - 1 + γ2 + - 1 + ⅇ2 r0 α - 3 + α γ2 - r0 α γ 4 + ⅇ2 r0 α (- 4 + α) - α + 2 - 3 + α γ +
r02 α2 2 + ⅇ2 r0 α - 2 + α - α + 2 (- 4 + α) γ - 2 - 3 + α γ2
- 3 - 1 + ⅇ2 r0 α γ2 - 1 + 2 γ + r03 α3 - 1 + γ 1 + ⅇ2 r0 α + 2 - 1 + γ γ +
3 r0 α γ 1 + 3 - 1 + γ γ + ⅇ2 r0 α - 1 + γ + γ2 +
r02 α2 - 1 + ⅇ2 r0 α 1 + γ - 3 γ2 + γ 5 - 9 γ + 6 γ2
FindMinimum: Encountered a gradient that is effectively zero. The result returned may not be a minimum; it may be a
maximum or a saddle point.
FindMinimum: The line search decreased the step size to within the tolerance specified by AccuracyGoal and PrecisionGoal but
was unable to find a sufficient decrease in the function. You may need more than MachinePrecision digits of working
precision to meet these tolerances.
FindMinimum: The line search decreased the step size to within the tolerance specified by AccuracyGoal and PrecisionGoal but
was unable to find a sufficient decrease in the function. You may need more than MachinePrecision digits of working
precision to meet these tolerances.
FindMinimum: The line search decreased the step size to within the tolerance specified by AccuracyGoal and PrecisionGoal but
was unable to find a sufficient decrease in the function. You may need more than MachinePrecision digits of working
precision to meet these tolerances.
In[45]:=
PPresentacionMarin&Cruz.nb 13
Out[46]=
FindMinimum: The line search decreased the step size to within the tolerance specified by AccuracyGoal and PrecisionGoal but
was unable to find a sufficient decrease in the function. You may need more than MachinePrecision digits of working
precision to meet these tolerances.
FindMinimum: Line search unable to find a sufficient decrease in the function value with MachinePrecision digit precision.
Datos
Datos con V0 = 0
In[54]:= datr0 = {0.83155, 1, 1.25921, 2.04918, 3.15412, 4.08889, 5.77827};
datEv =
{Ev1s1[[1]], Ev2s1[[1]], Ev3s1[[1]], Ev4s1[[1]], Ev5s1[[1]], Ev6s1[[1]], Ev7s1[[1]]};
datα = {Ev1s1[[2, 1, 2]], Ev2s1[[2, 1, 2]], Ev3s1[[2, 1, 2]],
Ev4s1[[2, 1, 2]], Ev5s1[[2, 1, 2]], Ev6s1[[2, 1, 2]], Ev7s1[[2, 1, 2]]};
datγ = {Ev1s1[[2, 2, 2]], Ev2s1[[2, 2, 2]], Ev3s1[[2, 2, 2]], Ev4s1[[2, 2, 2]],
Ev5s1[[2, 2, 2]], Ev6s1[[2, 2, 2]], Ev7s1[[2, 2, 2]]};
datβ = {beta /. {α → Ev1s1[[2, 1, 2]], γ → Ev1s1[[2, 2, 2]], r0 → datr0[[1]]},
beta /. {α → Ev2s1[[2, 1, 2]], γ → Ev2s1[[2, 2, 2]], r0 → datr0[[2]]},
beta /. {α → Ev3s1[[2, 1, 2]], γ → Ev3s1[[2, 2, 2]], r0 → datr0[[3]]},
beta /. {α → Ev4s1[[2, 1, 2]], γ → Ev4s1[[2, 2, 2]], r0 → datr0[[4]]},
beta /. {α → Ev5s1[[2, 1, 2]], γ → Ev5s1[[2, 2, 2]], r0 → datr0[[5]]},
beta /. {α → Ev6s1[[2, 1, 2]], γ → Ev6s1[[2, 2, 2]], r0 → datr0[[6]]},
beta /. {α → Ev7s1[[2, 1, 2]], γ → Ev7s1[[2, 2, 2]], r0 → datr0[[7]]}};
Datos con V0 = 4
In[59]:= dat4r0 = {0.50746, 0.59179, 0.68261, 1.00791, 3.00290, 4.90402, 5.75669};
dat4Ev = {Ev1s14[[1]], Ev1s24[[1]],
Ev1s34[[1]], Ev1s44[[1]], Ev1s54[[1]], Ev1s64[[1]], Ev1s74[[1]]};
dat4α = {Ev1s14[[2, 1, 2]], Ev1s24[[2, 1, 2]], Ev1s34[[2, 1, 2]],
Ev1s44[[2, 1, 2]], Ev1s54[[2, 1, 2]], Ev1s64[[2, 1, 2]], Ev1s74[[2, 1, 2]]};
dat4γ = {Ev1s14[[2, 2, 2]], Ev1s24[[2, 2, 2]], Ev1s34[[2, 2, 2]],
Ev1s44[[2, 2, 2]], Ev1s54[[2, 2, 2]], Ev1s64[[2, 2, 2]], Ev1s74[[2, 2, 2]]};
dat4β = {beta /. {α → Ev1s14[[2, 1, 2]], γ → Ev1s14[[2, 2, 2]], r0 → dat4r0[[1]]},
beta /. {α → Ev1s24[[2, 1, 2]], γ → Ev1s24[[2, 2, 2]], r0 → dat4r0[[2]]},
beta /. {α → Ev1s34[[2, 1, 2]], γ → Ev1s34[[2, 2, 2]], r0 → dat4r0[[3]]},
beta /. {α → Ev1s44[[2, 1, 2]], γ → Ev1s44[[2, 2, 2]], r0 → dat4r0[[4]]},
beta /. {α → Ev1s54[[2, 1, 2]], γ → Ev1s54[[2, 2, 2]], r0 → dat4r0[[5]]},
beta /. {α → Ev1s64[[2, 1, 2]], γ → Ev1s64[[2, 2, 2]], r0 → dat4r0[[6]]},
beta /. {α → Ev1s74[[2, 1, 2]], γ → Ev1s74[[2, 2, 2]], r0 → dat4r0[[7]]}};
16 PPresentacionMarin&Cruz.nb
Datos con V0 = 10
In[64]:= dat10r0 = {0.42945, 0.50502, 0.73848, 1.55982, 3.01893, 5.06334, 5.49360};
dat10Ev = {E1sV101[[1]], E1sV102[[1]], E1sV103[[1]],
E1sV104[[1]], E1sV105[[1]], E1sV106[[1]], E1sV107[[1]]};
dat10α = {E1sV101[[2, 1, 2]], E1sV102[[2, 1, 2]], E1sV103[[2, 1, 2]],
E1sV104[[2, 1, 2]], E1sV105[[2, 1, 2]], E1sV106[[2, 1, 2]], E1sV107[[2, 1, 2]]};
dat10γ = {E1sV101[[2, 2, 2]], E1sV102[[2, 2, 2]], E1sV103[[2, 2, 2]],
E1sV104[[2, 2, 2]], E1sV105[[2, 2, 2]], E1sV106[[2, 2, 2]], E1sV107[[2, 2, 2]]};
dat10β = {beta /. {α → E1sV101[[2, 1, 2]], γ → E1sV101[[2, 2, 2]], r0 → dat10r0[[1]]},
beta /. {α → E1sV102[[2, 1, 2]], γ → E1sV102[[2, 2, 2]], r0 → dat10r0[[2]]},
beta /. {α → E1sV103[[2, 1, 2]], γ → E1sV103[[2, 2, 2]], r0 → dat10r0[[3]]},
beta /. {α → E1sV104[[2, 1, 2]], γ → E1sV104[[2, 2, 2]], r0 → dat10r0[[4]]},
beta /. {α → E1sV105[[2, 1, 2]], γ → E1sV105[[2, 2, 2]], r0 → dat10r0[[5]]},
beta /. {α → E1sV106[[2, 1, 2]], γ → E1sV106[[2, 2, 2]], r0 → dat10r0[[6]]},
beta /. {α → E1sV107[[2, 1, 2]], γ → E1sV107[[2, 2, 2]], r0 → dat10r0[[7]]}};
PPresentacionMarin&Cruz.nb 17
Tablas
Tabla con V0 = 0
In[69]:= TableForm{{datr0, datα, datγ, datβ, datEv}},
forma de tabla
TableHeadings → None, "r0", "α", "γ", "β", "Ev", " E "
ex
cabeceras de tabla ninguno
Out[69]//TableForm=
r0 α γ β Ev
0.83155 0.463503 0.451318 0.250107 - 0.0625004
1 0.5 0.5 0.5 - 0.25
1.25921 0.553082 0.545701 0.712858 - 0.510195
2.04918 0.665552 0.602646 0.917677 - 0.873224
3.15412 0.772569 0.598467 0.928066 - 0.979884
4.08889 0.844384 0.542268 0.889551 - 0.995748
5.77827 0.938863 0.327999 0.850271 - 0.999769
Comparamos las tablas que obtenemos vs una parte de la tabla que ud. y Marin reportaron
18 PPresentacionMarin&Cruz.nb
Out[70]//TableForm=
r0 α γ β Ev
0.50746 0.0948486 0.522633 0.281712 3.92129
0.59179 0.16555 0.574743 0.759538 3.42972
0.68261 0.232471 0.615569 1.11328 2.77831
1.00791 0.385219 0.703516 1.74731 1.00047
3.0029 0.647378 0.835766 2.00901 - 0.922868
4.90402 0.788066 0.812637 1.46858 - 0.994634
5.75669 0.838466 0.759024 1.21191 - 0.998261
PPresentacionMarin&Cruz.nb 19
Out[71]//TableForm=
r0 α γ β Ev
0.42945 - 0.089343 0.588366 0.910411 9.18388
0.50502 0.0300082 0.637106 1.52623 7.71836
0.73848 0.252266 0.726103 2.48794 4.00352
1.55982 0.482834 0.839205 3.18771 - 0.0493134
3.01893 0.62373 0.889412 2.95654 - 0.904897
5.06334 0.774057 0.875915 1.97069 - 0.994178
5.4936 0.798993 0.861289 1.74723 - 0.996591
20 PPresentacionMarin&Cruz.nb
Graf Ener
(* Eaux[α_,γ_]:=Plot[E1S[alpha,gamma,r0]/.{alpha→ α,gamma→ γ},{r0,0.1,5}]*)
representación gráfica
E1sVaux[0.550172, 0.611]
Estamos tratado de obtener los valores energéticos y parámetros variacionales para H^-,
estos son nuestros resultados prelinares
Energía potencial
Vi2[r1Star_, r2Star_, Z_] := - Z r1Star - Z r2Star + 1 Abs[r1Star - r2Star]
valor absoluto
Ve[V0_] := V0
Normalizando
Integrateχi[r1, r2] * χi[r1, r2] r12 r22 , {r1, 0, r0}, {r2, 0, r0} +
integra
Integrateχe[r1, r2] * χe[r1, r2] r12 r22 , {r1, r0, Infinity}, {r2, r0, Infinity}[[1]]
integra infinito infinito
6 2 -4 r0 α 2 r0 α
1 16 α A ⅇ 3 - ⅇ 3 + - 3 + r0 r0 +
2
r0 - 3 + 6 α + r0 1 + 2 - 1 + α α 3 + r0 - 1 + 2 + r0 - 1 + α α + B2 ⅇ-4 r0 β 4 β2
Integrales2 =
4 π Integrateχi[r1, r2] * χi[r1, r2] r12 r22 , {r1, 0, r0}, {r2, 0, r0} + Integrate
integra integra
2 2
χe[r1, r2] * χe[r1, r2] r1 r2 , {r1, r0, Infinity}, {r2,
infinito
r0, Infinity}[[1]] // FullSimplify
infinito simplifica completamente
Integrales2B
1 A2 ⅇ-4 r0 α π 1 α6 3 - ⅇ2 r0 α 3 + - 3 + r0 r0 + r0 - 3 + 6 α +
4
2
r0 1 + 2 - 1 + α α 3 + r0 - 1 + 2 + r0 - 1 + α α + 4 r08 - 1 + α4 β2
22 PPresentacionMarin&Cruz.nb
- 2 ⅇ2 r0 α
√ π 1 α6 3 - ⅇ2 r0 α 3 + - 3 + r0 r0 + r0 - 3 + 6 α + r0 1 + 2 - 1 + α α 3 + r0 - 1 +
2
2 + r0 - 1 + α α + 4 r08 - 1 + α4 β2
- 2 ⅇ2 r0 α
√ π 1 α6 3 - ⅇ2 r0 α 3 + - 3 + r0 r0 + r0 - 3 + 6 α + r0 1 + 2 - 1 + α α 3 + r0 - 1 +
2
2 + r0 - 1 + α α + 4 r08 - 1 + α4 β2
beta2 =
SolveD[D[χi[r1, r2], r1], r2] χi[r1, r2] ⩵ D[D[χe[r1, r2], r1], r2] χe[r1, r2],
resuelve ⋯ deriva ⋯ deriva
β[[1, 1, 2]] // FullSimplify
simplifica completamente
r12 + 2 1 + 2 r0 2 + r0 r1 r2 + r22 α2 - 4 1 + r0 r12 r22 r1 + r2 α3 + 4 r13 r23 α4
PPresentacionMarin&Cruz.nb 23
-
Enegria 1s para H
EI2χi = χi[r1, r2] A HI2χi 4 π r12 r22 // FullSimplify
-(1 / Abs[r1 - r2]) 8 ⅇ-2 (r1+r2) α π r1 r2 (r0 - r1 α) (r0 - r2 α)
-r1 r2 (r0 - r1 α) (r0 - r2 α) + r02 (r1 + r2) - r0 (r1 + r2) (1 + r0 + r1 + r2) α +
(1 + r0) r22 + r12 (1 + r0 + r2) + r1 r2 (r0 (4 + r0) + r2) α2 -
(2 + r0) r1 r2 (r1 + r2) α3 + r12 r22 α4 Abs[r1 - r2]
24 PPresentacionMarin&Cruz.nb
A2 Integrate[EI2χi, {r1, 0, r0}, {r2, 0, r0}, Assumptions → (Re[r0] < 0 && Im[r0] ⩵ 0) &&
(Re[r0] < r1 && Im[r0] ⩵ 0) && (Re[r1] < 0 && Im[r1] ⩵ 0) &&
(Re[r0] < r2 && Im[r0] ⩵ 0) && (Re[r2] < 0 && Im[r2] ⩵ 0)]
$Aborted
Integrate(1 / Abs[r1 - r2]) ⅇ-2 (r1+r2) α r2 (r0 - r2 α)
-r1 r2 (r0 - r1 α) (r0 - r2 α) + r02 (r1 + r2) - r0 (r1 + r2) (1 + r0 + r1 + r2) α +
(1 + r0) r22 + r12 (1 + r0 + r2) + r1 r2 (r0 (4 + r0) + r2) α2 -
(2 + r0) r1 r2 (r1 + r2) α3 + r12 r22 α4 Abs[r1 - r2], {r2, 0, r0},
Assumptions → (Re[r0] < 0 && Im[r0] ⩵ 0) && (Re[r0] < r1 && Im[r0] ⩵ 0) &&
(Re[r1] < 0 && Im[r1] ⩵ 0) ⅆr1
$Aborted
E1sH- = A2 Integrateχi[r1, r2] A HI2χi 4 π r12 r22 , {r1, 0, r0}, {r2, 0, r0} +
B2 Integrate(χe[r1, r2] / B) HI2χe 4 π r12 r22 , {r, r0, Infinity}[[1]] /.
{A → ConstanteA, B → ConstanteB} // FullSimplify
α β 2 r04 α4 (α - β) (-1 + γ)2 + - 1 + ⅇ2 r0 α (- 3 + α) γ2 -
r0 α γ 4 + ⅇ2 r0 α (-4 + α) - α + 2 (-3 + α) γ - 2 r03 α3 (-1 + γ) (2 - α + 2 (-1 + α) γ) +
r02 α2 2 + ⅇ2 r0 α (-2 + α) - α + 2 (-4 + α) γ - 2 (-3 + α) γ2
2 r04 α4 (α - β) (-1 + γ)2 + 3 -1 + ⅇ2 r0 α β γ2 - 2 r03 α3 β (- 1 + γ) (-1 + 2 γ) -
3 r0 α β γ -1 + ⅇ2 r0 α + 2 γ + r02 α2 β - 1 + ⅇ2 r0 α - 6 (-1 + γ) γ
= Ni2 IntegrateΨi[r] Ni HIΨi 4 π r2 , {r, 0, r0} +
Ne2 Integrate(Ψe[r] / Ne) HIΨe4 4 π r2 , {r, r0, Infinity}[[1]] /.
{Ni → Ninterior, Ne → Nexterior} // FullSimplify
α 2 r04 α4 (4 + (α - β) β) (-1 + γ)2 + - 1 + ⅇ2 r0 α (- 3 + α) β γ2 -
r0 α β γ 4 + ⅇ2 r0 α (-4 + α) - α + 2 (-3 + α) γ - 2 r03 α3 β (- 1 + γ) (2 - α + 2 (- 1 + α) γ) +
r02 α2 β 2 + ⅇ2 r0 α (-2 + α) - α + 2 (-4 + α) γ - 2 (-3 + α) γ2
2 r04 α4 (α - β) (-1 + γ)2 + 3 -1 + ⅇ2 r0 α β γ2 - 2 r03 α3 β (- 1 + γ) (-1 + 2 γ) -
3 r0 α β γ -1 + ⅇ2 r0 α + 2 γ + r02 α2 β - 1 + ⅇ2 r0 α - 6 (-1 + γ) γ
E1s10 = Ni2 IntegrateΨi[r] Ni HIΨi 4 π r2 , {r, 0, r0} +
Ne2 Integrate(Ψe[r] / Ne) HIΨe10 4 π r2 , {r, r0, Infinity}[[1]] /.
{Ni → Ninterior, Ne → Nexterior} // FullSimplify
α 2 r04 α4 (10 + (α - β) β) (-1 + γ)2 + - 1 + ⅇ2 r0 α (- 3 + α) β γ2 -
r0 α β γ 4 + ⅇ2 r0 α (-4 + α) - α + 2 (-3 + α) γ - 2 r03 α3 β (- 1 + γ) (2 - α + 2 (- 1 + α) γ) +
r02 α2 β 2 + ⅇ2 r0 α (-2 + α) - α + 2 (-4 + α) γ - 2 (-3 + α) γ2
2 r04 α4 (α - β) (-1 + γ)2 + 3 -1 + ⅇ2 r0 α β γ2 - 2 r03 α3 β (- 1 + γ) (-1 + 2 γ) -
3 r0 α β γ -1 + ⅇ2 r0 α + 2 γ + r02 α2 β - 1 + ⅇ2 r0 α - 6 (-1 + γ) γ
H-