00_580ln_08

00_580ln_08 - MIT OpenCourseWare http:/ocw.mit.edu 5.80...

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MIT OpenCourseWare http://ocw.mit.edu 5.80 Small-Molecule Spectroscopy and Dynamics Fall 2008 For information about citing these materials or our Terms of Use, visit: http://ocw.mit.edu/terms .
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LECTURE #0: GENERAL INFORMATION Texts: Bernath spectra of Atoms and Molecules Hougen NBS 115 Handouts HLB-RWF The Spectra and Dynamics of Diatomic Molecules WDC polyatomic vibrations Assumed background: Standard QM Models < e rigid rotor rotation BJ(J + 1) harmonic oscillator vibration ω (v + 1/2) H atom electronic Z 2 /n 2 H + 2 LCAO-MO’s MO diagram Matrix Notation – This is major obstacle to those without 5.73. Schrödinger ( ψ ) Heisenberg (matrix) pictures Read Bernath 2.1-2, 3.1-2, 4.1 H or Handouts or Merzbacher, “Q.M.” pages 294-324 (2 nd edition) nondegenerate Perturbation theory (time independent) [quasidegenerate (Van Vleck)] degenerate Bernath 4.1 more handouts to be handed out B R –2 ω ∝ k 1/2 Z eff , n* = n–µ bond order HOMO, LUMO
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5.80 (5.76) Lecture #0 General Information Page 2 of 5 pages 1. 2. 3. 4. 5. OUTLINE ATOMS “Electronic Structure” orbitals configurations L–S–J terms parametrized in terms of 1e ( ε n , ζ n ) and 2e (F k , G k ) parameters periodicity recovered from H eff model in terms of ε , ζ , F k , G k DIATOMIC MOLECULES examples of all tricks in molecular structure theory Born-Oppenheimer potential energy curve V(R) rotation vibration V R R R e n ( ) = a n R e Nonrigid, anharmonic, vibrating rotor ( ) [ ( )] m E vJ = Y m v + 1/2 J J + 1 perturbation theory {a n } {Y m
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00_580ln_08 - MIT OpenCourseWare http:/ocw.mit.edu 5.80...

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