Convert (B) to Joules: ( B\ (\text{J}) = B\ (\text{cm}^{-1}) \times hc \times 100 ) (since 1 cm⁻¹ = (hc) J when (c) in m/s, but careful with units). Better: ( B\ (\text{m}^{-1}) = 1.921\ \text{cm}^{-1} \times 100 = 192.1\ \text{m}^{-1} ). Then ( B = \frac{h}{8\pi^2 c I} ) ⇒ ( I = \frac{h}{8\pi^2 c B} ). ( h = 6.626\times10^{-34}\ \text{J·s}, \ c = 2.998\times10^{10}\ \text{cm/s} ). Wait – use consistent units: (B) in m⁻¹, (c) in m/s.
[ B = 192.1\ \text{m}^{-1} \times hc\ \text{(in J)}? \ \text{No – } B\ \text{in J: } B_J = (1.921\ \text{cm}^{-1}) \times (6.626\times10^{-34})(2.998\times10^{10}) = 1.921 \times 1.986\times10^{-23} = 3.814\times10^{-23}\ \text{J}. ] Then ( I = \frac{h}{8\pi^2 c B_J} ) – that’s messy. Standard formula: ( I = \frac{h}{8\pi^2 c B\ (\text{m}^{-1})} ) with (c) in m/s. Convert (B) to Joules: ( B\ (\text{J}) =
For a rigid diatomic rotor: [ \tilde{\nu}(J\rightarrow J+1) = 2B(J+1), \quad B = \frac{h}{8\pi^2 c I}, \quad I = \mu r^2 ] ( J=0\rightarrow1 ): (\tilde{\nu} = 2B) ⇒ ( B = \frac{3.842\ \text{cm}^{-1}}{2} = 1.921\ \text{cm}^{-1} ). ( h = 6
[ I = \frac{6.626\times10^{-34}}{8\pi^2 \times 2.998\times10^{8} \times 192.1} = \frac{6.626\times10^{-34}}{8\times 9.8696 \times 2.998\times10^{8} \times 192.1} ] Denominator: (8\times9.8696 = 78.9568); times (2.998\times10^{8} = 2.367\times10^{10}); times (192.1 = 4.547\times10^{12}). ( I = 1.457\times10^{-46}\ \text{kg·m}^2 ). \ \text{No – } B\ \text{in J: } B_J = (1
Brief summary of key equations used (rigid rotor, harmonic oscillator, anharmonicity, Frank‑Condon principle, selection rules).
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Reduced mass (\mu) of (^{12}\text{C}^{16}\text{O}): ( m_C = 12\ \text{u} = 1.9926\times10^{-26}\ \text{kg} ), ( m_O = 16\ \text{u} = 2.6568\times10^{-26}\ \text{kg} ) (\mu = \frac{m_C m_O}{m_C+m_O} = \frac{(1.9926)(2.6568)}{4.6494}\times10^{-26} = 1.1385\times10^{-26}\ \text{kg} ). ( r = \sqrt{I/\mu} = \sqrt{1.457\times10^{-46} / 1.1385\times10^{-26}} = \sqrt{1.280\times10^{-20}} = 1.131\times10^{-10}\ \text{m} = 1.131\ \text{Å} ) (literature: 1.128 Å). Problem: The IR spectrum of HCl shows a fundamental band at 2886 cm⁻¹. Calculate the force constant.