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slides for video a-d found at http://proteinsandwavefunctions.blogspot.dk/2012/08/very-quick-introduction-to-molecular.html
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p = h
λ= k
De Broglie:
∂2Ψ(x,t)∂t 2
= v2 ∂2Ψ(x,t)∂x2
Classical wave equa3on:
E = hν = ω
Planck/Einstein:
∂2
∂x2Ψ = −k2Ψ ⇒ −
2
2m∂2
∂x2Ψ =
p2
2m⎛⎝⎜
⎞⎠⎟Ψ
∂∂t
Ψ = −iωΨ ⇒ i ∂∂t
Ψ = EΨ
Schrödinger
Ψ(x,t) = Aei(kx−ω t )
∂∂xeax = aeax
i ∂∂t
Ψ = EΨ =p2
2m+V
⎛⎝⎜
⎞⎠⎟Ψ
Time dependent Schrödinger equa3on
Time independent Schrödinger equa3on (standing wave solu0on)
Ψ(x,t) = Ψ(x)e− iEt /
i ∂∂t
Ψ = −2
2m∂2
∂x2+V
⎛⎝⎜
⎞⎠⎟Ψ
i ∂∂t
Ψ = HΨ
i ∂∂t
Ψ = EΨ
HΨ(x) = EΨ(x)
−2
2m∇2 +V
⎛⎝⎜
⎞⎠⎟Ψn = EnΨn
V = −1r
H atom
V =0 0 < x < LC x < 0 or x > L
Par3cle in a box
V = 12 kx
2
Harmonic oscillator (vibra0onal spectroscopy)
∇2 =1r2
1sinθ
∂∂θsinθ ∂
∂θ+
1sin2θ
∂2
∂φ 2⎛⎝⎜
⎞⎠⎟
V = 0
Rigid Rotor (rota0onal spectroscopy)
−2
2m∇2 −
1r
⎛⎝⎜
⎞⎠⎟Ψn = EnΨn
En =−me4
22 4πε0( )2 n2= −
13.6 eVn2 n = 1,2,3,...
Ψ1 =1πe−r 1s
Ψ2,0 =18π
1− r2
⎛⎝⎜
⎞⎠⎟e−r /2 2s
Ψ2,1 =1
4 2πxe−r /2 2p
P(x) = Ψ(x) 2 dxProbability
Ψ(x) 2
Probability density (amplitude)
−2
2m∇2 +V
⎛⎝⎜
⎞⎠⎟Ψn = EnΨn
V = −1r
H atom
V =0 0 < x < LC x < 0 or x > L
Par3cle in a box
V = 12 kx
2
Harmonic oscillator (vibra0onal spectroscopy)
Ψ(x) 2
Probability density (amplitude)
−2
2m∇2 −
1r
⎛⎝⎜
⎞⎠⎟Ψn = EnΨn
En =−me4
22 4πε0( )2 n2= −
13.6 eVn2 n = 1,2,3,...
Ψ1 =1πe−r 1s
Ψ2,0 =18π
1− r2
⎛⎝⎜
⎞⎠⎟e−r /2 2s
Ψ2,1 =1
4 2πxe−r /2 2p
P(x) = Ψ(x) 2 dxProbability
Ψ(x) 2Probability density