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α −i d dt (aα(t)) ψ 0 iEαt − α(R, r)e + H ′ (t)aα(t)ψ 0 iEαt − α(R, r)e = 0 ψ 0 α ′ ∗ iE α ′ t (R, r)e α α ψ 0 α ′ ∗ 0 (R, r)ψα(R, r)dRdr e i(E α ′ −Eα)t d dt aα(t)i = ψ 0 α ′ ∗ ′ 0 (R, r)H (t)ψα(R, r)dRdr e i(E α ′ −Eα)t aα(t) ωα ′ α = H ′ α ′ α = Eα ′ − Eα ψ 0∗ α ′(R, r)H′ (t)ψ 0 α(R, r)dRdr i d aα ′(t) = dt α H ′ α ′ αaα(t)e iω α ′ α t H ′ (t) d A0 −iωt iωt aα ′(t) = e + e dt 2c ˆε · ψ 0 α ′ M ∗ eZL ∇L − α L=1 ML N e ∇j me j=1 ψ 0 αdRdraα(t)e iω α ′ α t aα(t)
t = 0 d A0 −iωt iωt aα ′(t) = e + e dt 2c ˆε · ψ 0 α ′ M ∗ eZL ∇L − α L=1 ML N e ∇j me j=1 ψ 0 αdRdraα(0)e iω α ′ α t ψ 0 i (R, r) aα(0) α = i d A0 −iωt iωt aα ′(t) = e + e dt 2c ˆε · ψ 0 α ′ ∗ M eZL ∇L − L=1 ML N e ∇j me j=1 ψ 0 i dRdre iω α ′ i t pj (PL) pj = ime [HM, rj] d aα ′(t) dt = A0 − 2c2 −iωt iωt e + e ˆε · − PL = iML [HM, RL] N e(HMrj − rjHM) j=1 HM d A0 aα ′(t) = − dt · 2c 2 ψ 0 α ′ ∗ M L=1 eZL(HMRL − RLHM) ψ 0 i dRdre iω α ′ i t −iωt iωt e + e (Eα ′ − Ei)ˆε · ψ 0 α ′ M N ∗ eZLRL − erj L=1 j=1 ψ 0 i dRdre iω α ′ i t M = − N erj + j=1 M eZLRL L=1
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 32 and 33: M − 2 ∇ 2ML 2 L + Vn(R) n L
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 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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