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M − 2 ∇ 2ML 2 L + Vn(R) n L=1 Hele + n M L=1 A>L φ nuc n (R)χ ele M e 2 ZLZA RLA n (r; R) = E n n φ nuc n (R)χ ele n (r; R) = φ nuc n (R)χ ele n (r; R) Vn(R)φ nuc n (R)χ ele n (r; R) M − L=1 2 ∇L · ∇L · 2ML n = (E − Vn(R))φ nuc − M n L=1 2 2 ∇ 2ML = [E − Vn(R)]φ nuc n n Lφ nuc n n (R)χ ele n (R)χ ele φ nuc n (R)χ ele n (r; R) n (r; R) χ ele n + 2[∇Lφ nuc n ][∇Lχ ele n ] + φ nuc n [∇ 2 Lχ ele n ] n (r; R) χ ele∗ s (r; R) − n + φ nuc n M L=1 2 ∇ 2 Lφ nuc n χ ele∗ s χ ele n dr + 2∇L(φ nuc n ) 2ML χ ele∗ s ∇ 2 Lχ ele n dr = (E − Vn(R))φ nuc n n χ ele∗ s ∇Lχ ele n dr + χ ele∗ s χ ele n dr
− n M L=1 M L=1 2 2ML 2 2ML ∇ 2 Lφ nuc s + (Vs(R) − E)φ nuc s = 2 X L ns(R) = χ ele∗ s ∇Lχ ele n dr ∇L + M χ ele∗ s ∇ 2 Lχ ele n dr φ nuc n Cns = L=1 2 (X ML L ns∇L + Y L ns) Y L ns(R) = 1 2 − M L=1 2 2ML χ ele∗ s (r; R)∇Lχ ele n (r; R)dr χ ele∗ s (r; R)∇ 2 Lχ ele n (r; R)dr ∇ 2 Lφ nuc s (R) + (Vs(R) − E)φ nuc s (R) = n Cnsφ nuc n Cns Cns Hnuc(R)φ nuc s Hnuc = − M L=1 = Eφ nuc s (R) 2 2ML ∇ 2 L + Vs(R) Cns = 0
Page 11: eV
Page 15 and 16: eV
Page 17: 6 − 311 + +G(3df, 3pd)
Page 21 and 22: CH4
Page 23 and 24: eV eV
Page 25: eV
Page 28 and 29: HMΨ 0 (r, R; t) = i ∂ ∂t Ψ0 (
Page 30 and 31: N M H ele = − N j=1 2 2m
Page 34 and 35: E
Page 36 and 37: E(r, t) B(r, t) ρ(r, t)
Page 38 and 39: 2πN A0 = 2c ωV 1 2
Page 40 and 41: H ′ (t) = i M eZL A(RL, t) ·
Page 42 and 43: α −i d dt (aα(t)) ψ 0 iEαt
Page 44 and 45: Mα ′ i = ψ 0 α ′ ∗ − N
Page 46 and 47: ω ψ 0 i (r, R)
Page 49 and 50: eV
Page 51 and 52: m0 γ = √ 1 1−v2 /c2
Page 53 and 54: dP (t ′ ) dA = [S · n] dt dt ′
Page 55 and 56: 〈θ 2 〉 1/2 = 1 γ = mc2 E
Page 57 and 58: eV
Page 59 and 60: 10 −8
Page 61 and 62: 1 2 1 2 3 4
Page 63 and 64: t = −v0 ± v2 0 + 2qE (x − x0)
Page 65 and 66: t = 2q m EIS0 qEI m α +
Page 67 and 68: eV
Page 69 and 70: eV
Page 71 and 72: N N
Page 73 and 74: N ρ(r1) = N d 3 r2..
Page 75 and 76: T [ρ] Ts[ρ]
Page 77 and 78: vs(r1) E[ρs] = Ts[{φi[ρs]}] +
Page 79 and 80: Exc[ρ] ≈ E LDA xc [ρ] = ρ(r1
Page 81 and 82: ρ(r1, t) = N d 3 r2... d 3 rN|ψ
Page 83 and 84:
vxc[ρ](r, t)
Page 85 and 86:
6 − 311 + +G(3df, 3pd)
Page 87 and 88:
× −7
Page 89 and 90:
et al γ
Page 91 and 92:
eV
Page 93 and 94:
eV eV
Page 95 and 96:
% %
Page 97 and 98:
1 1 A ′ 1 2 A ′
Page 99 and 100:
meV
Page 101 and 102:
eV eV et al.
Page 103 and 104:
+ + + e − ± + + + e −
Page 105 and 106:
2 +
Page 107 and 108:
eV
Page 109:
+ e − 30, 4% + 2 +
Page 112 and 113:
M
Page 115 and 116:
E{n1,...,n9} = Eeletronica + 9 ωi
Page 117 and 118:
+ + +
Page 119 and 120:
+
Page 121 and 122:
+
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