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光谱学·原子/分子
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光谱学·原子/分子
12
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氢原子光谱 —— 里德伯公式
Hydrogen spectrum — the Rydberg formula
1/λ=R(1/n1²−1/n2²) · 莱曼/巴耳末/帕邢 · Hα 656.3nm
Electron transitions n₂ → n₁ produce spectral lines; fixing n₁ selects a series
发射光谱 vs 吸收光谱 —— 基尔霍夫定律
Emission vs. absorption spectra — Kirchhoff's laws
线状谱 · 基尔霍夫定律 · 发射亮线=吸收暗线
For one element: the bright lines a hot gas emits coincide exactly with the dark lines a cool gas absorbs
原子光谱项 ²ˢ⁺¹L_J —— 洪特定则
Atomic term symbols ²ˢ⁺¹L_J — Hund's rules
²ˢ⁺¹L_J · 总S/L/J · 洪特规则定基态
From an electron configuration to the ground-state term: total S, L and J
¹H NMR 化学位移与 n+1 裂分
¹H NMR — chemical shift & the n+1 rule
δ ppm · n+1裂分 · 单/双/三/四重峰 · 积分
The proton's chemical environment sets its shift δ; equivalent neighbours split it into n+1 lines
红外光谱:官能团特征频率与谐振子模型
IR spectroscopy — group frequencies & the harmonic oscillator
官能团波数 · O–H/C=O/C–H · ν̃=(1/2πc)√(k/μ)
A bond acts as a harmonic oscillator: ν̃ = (1/2πc)√(k/μ); each group has a characteristic wavenumber
微波转动光谱:刚性双原子转子
Microwave rotational spectroscopy — the rigid diatomic rotor
刚性转子E_J=BJ(J+1) · B=h/8π²cI · 等间距2B
E_J = B·J(J+1), B = h/(8π²cI), I = μr²; lines are equally spaced by 2B
质谱 · m/z 棒状图与同位素峰
Mass spectrometry · m/z stick chart & isotope peaks
m/z峰 · 分子离子M⁺ · 同位素M+1(¹³C)/M+2(Cl/Br)
Relative abundance vs mass-to-charge ratio m/z: molecular ion M⁺, base peak and M+1 / M+2 isotope peaks
紫外-可见吸收光谱 · λmax 与共轭红移
UV-Vis spectroscopy · λmax & the conjugation red-shift
电子跃迁 · λmax · 发色团 · 共轭红移
Absorbance vs wavelength: more conjugation → smaller HOMO-LUMO gap → longer λmax (red-shift)
光电子能谱 XPS/UPS · KE = hν − BE
Photoelectron spectroscopy (XPS/UPS) · KE = hν − BE
KE=hν−BE · 结合能峰 · 芯能级/价电子
Plotted vs binding energy — peaks are source-independent; counts vs BE, core levels left, valence right
雅布隆斯基能级图(荧光 vs 磷光)
Jablonski diagram — fluorescence vs phosphorescence
S0/S1/T1 · 荧光/系间窜越/磷光 · 斯托克斯位移
Absorption, internal conversion, fluorescence, intersystem crossing and phosphorescence — and the Stokes shift
拉曼散射(瑞利 / 斯托克斯 / 反斯托克斯)
Raman scattering — Rayleigh / Stokes / anti-Stokes
瑞利/斯托克斯/反斯托克斯 · 拉曼位移不随激发波长 · 与IR互补
The Raman shift (cm⁻¹) is independent of excitation; Stokes loses energy, anti-Stokes gains it
弗兰克–康登原理(垂直跃迁与振动带强度)
Franck–Condon principle — vertical transitions & vibronic intensities
电子跃迁垂直 · 波函数重叠最大最强 · 振动带强度
Electronic transitions are vertical on the PE curves; the v′ with best overlap gives the strongest band