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h̄2 ∂ψ (r, t)
− ∆ψ (r, t) + V (r) ψ (r, t) = ih̄ .
2m ∂t
3. Äèôôóçèÿ. Óðàâíåíèå äèôôóçèè èìååò âèä
1 ∂ψ
∆ψ = ,
λ ∂t
ãäå λ êîýôôèöèåíò äèôôóçèè.
Ýòè óðàâíåíèÿ ìîæíî ïðåäñòàâèòü â ôîðìå
∂ψ (r, β)
Hψ (r, β) = − , (1)
∂β
ãäå H íåêîòîðûé ýðìèòîâ îïåðàòîð, à β = κc t â ñëó÷àå óðàâíåíèÿ òåïëîïðîâîäíîñòè,
ih̄
β = 2m t â ñëó÷àå óðàâíåíèÿ Øðåäèíãåðà è β = λt â ñëó÷àå óðàâíåíèÿ äèôôóçèè. Ðàçóìå-
åòñÿ, â êàæäîì èç ýòèõ ñëó÷àåâ ôóíêöèÿ ψ äîëæíà óäîâëåòâîðÿòü íåêîòîðûì ãðàíè÷íûì
óñëîâèÿì. Ñîáñòâåííûå ôóíêöèè îïåðàòîðà H îáðàçóþò ïîëíóþ îðòîíîðìèðîâàííóþ ñè-
ñòåìó è óäîâëåòâîðÿþò óðàâíåíèþ
1
Ïðåäïîëîæèì, ÷òî ðåøåíèå óðàâíåíèÿ (1) ìîæíî ïðåäñòàâèòü â ôîðìå
∞
X
ψ (r, β) = Am (β) ϕm (r) . (3)
m=0
∂Am (β)
= −λm Am (β) . (4)
∂β
Îòñþäà
Am (β) = Am (0) exp (−λm β) (5)
è, ñëåäîâàòåëüíî, X
ψ (r, β) = Am (0) exp (−λm β) ϕm (r) . (6)
m
è, ñëåäîâàòåëüíî, Z
Am (0) = ψ (r, 0) ϕ∗m (r) d3 r. (7)
ãäå
∞
X
G(r, r0 ; β) = ϕm (r) ϕ∗m (r0 ) exp (−λm β) . (10)
m
Âûðàæåíèå (10) íàçûâàåòñÿ ôóíêöèåé Ãðèíà äëÿ óðàâíåíèÿ (1). Äëÿ ðàçëè÷íûõ óðàâíåíèé
ïîëó÷àþòñÿ ðàçëè÷íûå ôóíêöèè Ãðèíà.
Ôóíêöèè Ãðèíà èìåþò ñëåäóþùèå ñâîéñòâà.
2
1. Åñëè
ψ (r, 0) = δ (r − r0 ) , (11)
òî Z
ψ (r, β) = G(r, r0 ; β)δ (r0 − r0 ) d3 r0 = G(r, r0 ; β). (12)
Òàêèì îáðàçîì, G(r, r0 ; β) ïðåäñòàâëÿåò ñîáîé ðåøåíèå óðàâíåíèÿ (1) ïðè íà÷àëüíîì óñëî-
âèè òèïà (11).
2. Èìååò ìåñòî ñîîòíîøåíèå
Z
G(r, r0 ; β1 )G(r0 , r0 ; β2 )d3 r0 = G(r, r0 ; β1 + β2 ). (13)
Äëÿ äîêàçàòåëüñòâà ïîäñòàâèì ðàçëîæåíèÿ äëÿ G(r, r0 ; β1 ) è G(r0 , r0 ; β2 ) â ëåâóþ ÷àñòü (13)
è ó÷òåì îðòîíîðìèðîâàííîñòü ñîáñòâåííûõ ôóíêöèé ϕm :
Z
ϕm (r)ϕ∗n (r)d3 r = δmn .
 ðåçóëüòàòå ïîëó÷àåì
Z X
∞ ∞
X
ϕn (r) ϕ∗n (r0 ) exp (−λn β1 ) · ϕm (r0 ) ϕ∗m (r0 ) exp (−λm β2 ) d3 r0 =
n m
∞
X
= ϕm (r) ϕ∗m (r0 ) exp (−λm (β1 + β2 )) = G(r, r0 ; β1 + β2 ).
m
∂ 2ψ ∂ψ
2
= , −∞ < x < ∞, (14)
∂x ∂β
ãäå β ïðèíèìàåò âåùåñòâåííûå ïîëîæèòåëüíûå çíà÷åíèÿ. Ñíà÷àëà ìû íàéäåì ðåøåíèå íà
êîíå÷íîì îòðåçêå âåùåñòâåííîé îñè L, ïîëàãàÿ, ÷òî ôóíêöèÿ ψ óäîâëåòâîðÿåò ïåðèîäè÷å-
ñêîìó ãðàíè÷íîìó óñëîâèþ ψ (−L/2) = ψ (L/2) , à çàòåì ïåðåéäåì ê ïðåäåëó L → ∞.
Áóäåì èñêàòü ðåøåíèå ìåòîäîì ðàçäåëåíèÿ ïåðåìåííûõ. Ïðåäñòàâèì ψ (x, β) â âèäå
ïðîèçâåäåíèÿ
ψ (x, β) = ϕ (x) µ (β) . (15)
3
Ïîäñòàâëÿÿ ýòó ôóíêöèþ â óðàâíåíèå (14), ïîëó÷àåì
1 d2 ϕ 1 dµ
2
= = −k 2 . (16)
ϕ dx µ dβ
1 2π
ϕ (x) = √ exp (ikx) , k= m, m = 0, 1, 2, ... , (17)
L L
÷èñëî m ïîÿâëÿåòñÿ èç-çà ïåðèîäè÷åñêèõ ãðàíè÷íûõ óñëîâèé. Ðåøåíèå âòîðîãî óðàâíåíèÿ
åñòü ³ ´
µ (β) = exp −k 2 β . (18)
Òàêèì îáðàçîì, ðåøåíèå óðàâíåíèÿ (14) èìååò âèä
1 ³ ´
ψ (x, β) = √ exp ikx − k 2 β . (19)
L
Ôóíêöèåé Ãðèíà óðàíåíèÿ (14) ÿâëÿåòñÿ âûðàæåíèå
∞
X ³ ´
G(x, x0 ; β) = ϕm (x) ϕ∗m (x0 ) exp −k 2 β =
m
∞
X 1 h i
= √ exp ik (x − x0 ) − k 2 β . (20)
m L
2π
Ïîëàãàÿ ∆k = L
∆m , ãäå ∆m = 1 , ìû ìîæåì ïåðåéòè îò ñóììèðîâàíèÿ ïî m ê ñóììèðî-
âàíèþ ïî ∆k : h i
1 X 2π
G(x, x0 ; β) = ∆m exp ik (x − x0 ) − k 2 β .
2π m L
Óñòðåìëÿÿ òåïåðü L ê áåñêîíå÷íîñòè, ïåðåéäåì ê èíòåãðèðîâàíèþ ïî k è ïðåäñòàâèì
ôóíêöèþ Ãðèíà â âèäå
1 X h i
G(x, x0 ; β) = lim ∆k exp ik (x − x0 ) − k 2 β =
2π L→∞ k
∞
1 Z h i
= exp ik (x − x0 ) − k 2 β dk. (21)
2π
−∞
4
çàïèøåì ôóíêöèþ Ãðèíà â ôîðìå
1 ³ ´ ∞−iδ
Z h i
2
G(x, x0 ; β) = exp −βδ exp −q 2 β dq.
2π
−∞−iδ
q
Âåëè÷èíà ïîñëåäíåãî èíòåãðàëà íå çàâèñèò îò δ è ðàâíà π/β . Òàêèì îáðàçîì, ôóíêöèÿ
Ãðèíà èìååò âèä " #
1 (x − x0 )2
G(x, x0 ; β) = √ exp − . (23)
2 πβ 4β
Ýòà ôóíêöèÿ îïðåäåëÿåò ðàñïðåäåëåíèå ïëîòíîñòè äèôôóíäèðóþùåãî ãàçà â ðàçëè÷íûå
ìîìåíòû âðåìåíè. Ñ òå÷åíèåì âðåìåíè âûñîòà ìàêñèìóìà êðèâîé óìåíüøàåòñÿ, à øèðèíà
âîçðàñòàåò. Ïëîùàäü ïîä êðèâîé ïîñòîÿííà è îò âðåìåíè (ïåðåìåííîé β ) íå çàâèñèò:
Z∞ ∞ " #
1 Z (x − x0 )2
G(x, x0 ; β)dx = √ exp − dx = 1.
2 πβ 4β
−∞ −∞
òî
G(x, x0 ; 0) = δ (x − x0 ) .
Ïðè ðåøåíèè òðåõìåðíîãî óðàâíåíèÿ äèôôóçèè ñëåäóåò ó÷åñòü ñîîòíîøåíèå
1 X 1 Z
F (k) −→ 3 F (k) d3 k. (24)
V m1 ,m2 ,m3 (2π)
−∆G(r, r0 ) = δ (r − r0 ) . (26)
0 1 Z
G(r, r ) = G (k) exp [ik · (r − r0 )] d3 k,
(2π)3
5
0 1 Z
δ (r − r ) = 3 exp [ik · (r − r0 )] d3 k,
(2π)
ïîëó÷àåì
1
G (k) =
k2
è, ñëåäîâàòåëüíî,
1 Z 3
0 d k
G(r, r0 ) = exp [ik · (r − r )] . (27)
(2π)3 k2
Äëÿ âû÷èñëåíèÿ ýòîãî èíòåãðàëà ïåðåéäåì ê ñôåðè÷åñêîé ñèñòåìå êîîðäèíàò â k-ïðîñòðàíñòâå,
â êîòîðîé îñü kz íàïðàâëåíà âäîëü âåêòîðà r − r0 . Òîãäà ik · (r − r0 ) = ik | r − r0 | cos ϑ è
∞ Zπ
0 1 Z
G(r, r ) = dk exp (ik | r − r0 | cos ϑ) sin ϑdϑ. (28)
(2π)2 0 0
 (23) ìû ó÷ëè, ÷òî ïðè íàøåì âûáîðå îñè z ïîäûíòåãðàëüíàÿ ôóíêöèÿ íå çàâèñèò îò ϕ
è èíòåãðèðîâàíèå ïî ϕ äàåò 2π. Ââîäÿ âìåñòî ϑ ïåðåìåííóþ èíòåãðèðîâàíèÿ u = cos ϑ,
íàõîäèì
∞ Z1
0 1 Z
G(r, r ) = dk du exp (ik | r − r0 | u) =
(2π)2 0 −1
Z∞
1 dk
= 2 0
sin (k| r − r0 |) .
2π | r − r | k
0
1
G(r, r0 ) = . (29)
4π| r − r0 |