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subject
: QM-III
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•
• Hartee - Fock
• ( )
$
&
*
+'
&
• ,
$
$
•
Bell
Âψn = an ψn , an ∈ R
-
. an
" ψn
Â
:
Π(an ) = |cn |2 = |(ψn , Ψ)|2
/,
A
Â
%
−−−−−−−−−−→
|Ψ A |ψn
" (
Ar
Stern - Gerlach
B = B0 z0 ")
" -
.
" |Sz ; +
|Sz ; −
% "0
$
"
(
)
"
" " %
−−−−−−−−−−→
|ψn A |ψn
∂Ψ
i = ĤΨ
∂t
"
# Dirac
/
"
a - 23" $
.
*
)
"
)
$
x, y
" )
$
x , y :
ax = x0 · a, ay = y0 · a
a = (ax , ay ) = (ax , ay )
ax = x0 · a, ay = y0 · a
!
"
' Dirac:
& H
ket '
0
|α |yn |n
:
• |α + |β = |γ, c|α = |αc (c ∈ C)
• ket |α c|α c = 0 "
"
*
• /
Â
ket "
" ket:
Â(|α) = Â|α = |φ
'
|φ = α|α
α Â |α 3ket
Â
α
* & $
ket bra
"$
:
• bra c|α
c ∗ α| cα| 4
" :
α|Â = φ|
Â|α α|Â
" %
: Â|α ←/→ α|Â
"
†
:
bra
⎛ ⎞
α1
⎜ ⎟
ket
"
: |α = ⎝ α2 ⎠
bra
"
: α| = (a1∗ , a2∗ , · · · ) :
⎛ ⎞
α1
⎜ ⎟
α|α = (α1∗ , α2∗ , · · · ) ⎝ α2 ⎠ = |α1 |2 + |α2 |2 · · ·
•
|α
ket & Hilbert "*
*:
|α = cα,i |βi , cα,i = βi |α
i
|βi
3ket
B̂
$
(|β)(a|) = |βa|
*
ket - bra.
ket - bra.:
(|βa|)·|γ = |β (a|γ) = (a|γ)|β γ|·(|βa|) = (γ|β)a|
ket
(
$
bra ket $ ) $
*"0
*
" :
{|n}
'" (n|m = δnm )
"
& :
|α = cα,n |n = n|α|n = |nn| |α
n n n
Î = |nn| -6.
n
Î
(
$
$
( -6.
"
"
*$
*" $
"
) -6. ) $
α| |α
$
α|α :
α|α = α|Î |α = α| |nn| |α
n
= (α|n)(n|α) = |n|α|2 = |cα,n |2
n n n
(
|α
cα,n
:
|cα,n |2 = |n|α|2 = 1
n n
q φq (x)
Q̂ Q̂φq (x) = qφq (x) :
φ∗q (x)φq (x)dx = φq |φq = q |q = δq q
( ' )
$ +'
S.
0 '
'
- '
Hamilton.
∂Ψ(r, t) 2 2
i = ĤΨ(r, t), Ĥ = − ∇ + V (r, t) - <.
∂t 2m
)"
V (r, t) = V (r)
- <.
$
"
"
"
%
"
"
"
$ " ) &
$
&
"
1
Π = c |Ψ(r, t)|2 dr = 1 ⇒ c =
|Ψ(r, t)|2 dr
Ψ∗ (r, t)Ψ(r, t)
ρ(r, t) = - 5.
|Ψ(r, t)|2 dr
ρ(r, t)
"* :
ρ(r, t) = Ψ∗ (r, t)Ψ(r, t) - 6.
4
ρ(r, t) = Ψ∗ Ψ $
ρ(r, t)dr = 1 - "
. - 7.
4
- . -Ψ(r, t) = $
"
&.
1.• ( |Ψ(r, t)|
" "
r −3/2
• ( |Ψ(r, t)|
0 r = 0 $
r −3/2
! '
"
"
:
"
" "
( Ψ(r, t)
"
2 2 2 2
− ∇1 u12 (r1 , r2 )− ∇ u12 (r1 , r2 )+V (r1 , r2 )u12 (r1 , r2 ) = E12 u12 (r1 , r2 )
2m1 2m2 2
-2 .
E12 =
∇i = ∂xi , ∂yi , ∂z ∂ ∂ ∂
i
( % -2 . )" )
V (r1 , r2 )
$
$
$
)" "
r = r1 − r2 % V (r1 , r2 ) = V (r1 − r2 )
!
$ '
"
"
"0 $
$
$
m 1 r1 + m 2 r2
R = (X , Y , Z ) = , r = (x, y , z) = r1 − r2 -22.
M
M = m1 + m2
# $ µ = m1 m2
m1 +m2
-22. $ r1 r2 '
µ µ
r1 = R + r, r2 = R − r -25.
m1 m2
" $
&
Laplace $
$
$
$
*
" $
&
Laplace $
"0
1 2 1 2 1 1
∇1 + ∇2 = ∇2R + ∇2r -26.
m1 m2 M µ
R = ∂ ∂ ∂
r = ∂ ∂ ∂
∇ , , , ∇ , ,
∂X ∂Y ∂Z ∂x ∂y ∂z
ĤR u12 (r1 , r2 ) + Ĥr u12 (r1 , r2 ) = E12 u12 (r1 , r2 ) -27.
−2 2 −2 2
ĤR = ∇ , Ĥr = ∇ + V (r1 − r2 )
2M R 2µ r
• @,
)"
$
$
$
Hamilton
" $
,
Hamilton
$
"0 M
"0 " Hamilton
$
"0 µ
( &
S. $
"0 M
ER
)
$
S.
$
"0
µ
V (r)
E = E12 − ER
( & )
$
i
U(R) = e PR , |P| = 2MER
P
"0
−2 2
Ĥr u(r) = Eu(r) , Ĥr = ∇ + V (r) -28.
2µ r
!
$
$
" $
$
$
∞ ∞
∗ 2
RE (r )RE (r )r dr = φ∗E (r )φE (r )dr = δ(E − E )
0 0
• ,
-5 .
0
*
V (r )
(
V (r ) > 0 limr →∞ V (r ) = 0 *" &
E > 0 "
(
V (r ) < 0 limr →∞ V (r ) = 0 *" &
,
'
"
,
'
" -
$
* " .
+, -
!" “
”
#
$#
φkl (r ) = kr (Al jl (kr ) + Bl nl (kr )) -56.
jl (z)
nl (z)
$ Bessel
Neumann
(
"
φkl (r ) m
uklm (r) = Rkl (r )Ylm (ϑ, ϕ) = Yl (ϑ, ϕ)
r
" $
&
Ĥ, l̂2 l̂z
"* "
$
&
2 2
E = 2µk * |l| = l(l + 1) '
*
")
Oz lz = m
*"
-
. *
-" ")
$
*" &
.
" " k
lm
"
Ĥ
E
(
)
$ Schrödinger Ĥuk (r) = Euk (r)
uk (r , ϑ, ϕ) = Clm Rkl (r )Ylm (ϑ, ϕ) , |m| ≤ l -57.
lm
(
" uk (r) * -57.
$ $
& " *
Rkl (r )Ylm (ϑ, ϕ)
" $
&
Ĥ, l̂2 l̂z
d2 f (ρ) df (ρ)
ρ + [2(l + 1) − ρ] + (A − l − 1)f (ρ) = 0 -6<.
dρ2 dρ
( -6<.
% Laguerre
+, -
!"
$ % f (ρ)
!" &' () *
!
%;
• "
)"
% Laguerre
ρ = 0
• 4
$ $
*" " "
(A − l − 1)
'
0 nr %
A − l − 1 = nr → A = nr + l + 1, nr = 0, 1, 2, · · ·
•
n = nr + l + 1 → A = n, n ≥ l + 1
µe 4 Z 2 1 e 2Z 2 1
E = En = − = − , n = 1, 2, 3 · · · -6 .
22 n2 2a0 n2
2
a0 = µe 2
Bohr
(
"
)
$ Laguerre
$ $ *"
ρ = 0 ρ = ∞
2Z 3 (n − l − 1)! 2Zr l 2l+1 2Z Zr
Rnl (r ) = Ln−l−1 r exp −
na0 2n[(n + l)!]3 na0 na0 na0
-62.
n = 1, 2, 3, · · · l = 0, 1, 2, · · · , n − 1 a0
Bohr
Lνn (ξ)
&
Laquerre
n = nr + l + 1 -nr = 0, 1, 2, · · · l = 0, 1, 2, · · · .
n -
. "
"*
- " . $
nr l
" l
"
2m + 1 * " @
*
4
" ' *
n−1
gn = (2l + 1) = n2
l=0
a0 a02 n2
r = 2Z [3n2 − l(l + 1)] , r 2 = 2Z 2
[5n2 + 1 − 3l(l + 1)] , 1r =
Z2 Z3
r12 = a02 n3 (l+ 12 )
, r13 = a03 n3 l(l+ 12 )(l+1)
+, -
. Feynman - Helman.
! Ĥ
λ
|ψ(λ)
$
E (λ) " $
∂E (λ) ∂ Ĥ(λ)
= ψ(λ) ψ(λ)
∂λ ∂λ
,
.:
α) -
!
x 2 n = mω (n + 12 )
β) -
$
1 Z 1 Z2
nl = , nl =
r a0 n2 r2 a02 n3 (l + 12 )
ω
1 −ν ξ d n −ξ n+ν
Lνn (ξ) = ξ e e ξ
n! dξ n
&
" ξ ∈ [0, ∞)
" '" ρ(ξ) = ξ ν e−ξ (
&
$
$
$
∞
(n + m)!
ξ ν e−ξ Lνn (ξ)Lνm (ξ)dξ = δnm
0 n!
%