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- Which of the following molecules should have pure rotational spectra? a Deuterium, D2 D is 2H b Carbon monoxide, CO c cis1,2Dichloroethylene d trans1,2Dichloroethylene e Chloroform, CHCl3 f Buckminsterfullerene, C60Which of the following molecules should have pure rotational spectra? a Dimethyltriacetylene, H3CCCCCCCCH3 b Cyanotetraacetylene, HCCCCCCCCCN Such molecules have been detected in intersteller space. c Nitric oxide, NO d Nitrogen dioxide, NO2 e Sulfur tetrafluoride, SF4 f Sulfur hexafluoride, SF64. What is the form of the total vibrational partition function for a polyatomic molecule?
- 4. The following have to do with rotational partition functions. a) What are the symmetry numbers o for the following molecules? i) "Cl'CI ii) "CP"CI iii) triangular H3* iv) All isomers of C:H.F2 v) CH,CI vi) benzene b) Assume at = 10 the high temperature limit is reached. At what temperature does the high OR temperature limit become valid for: i) DBr (B = 4.24 cm') ii) F"CI (B = 0.516 cm') %3D iii) Csl (B = 0.236 cm) %3D e ) Obtain Jmax and / for the temperatures obtained in part b) and at 500 K.The boat conformation of cyclohexane (1) lies 22 kJ mol-1 higher in energy than the chair conformation (2). Calculate the partition function for the cyclohexane molecule, confining attention to these two con formations only. Show how the partition function varies with temperature.6) Molecular partition function a) Write down the expressions for molecular partition function over states and levels, and explain the terms used in them, and the difference between two forms. b) If a molecule is confined to the non-degenerate energy levels: 0, ɛ, 2ɛ, what will be i) the molecular partition function of this molecule? ii) the fractional populations of each three levels? c) Answer the question b) above for the degeneracies of levels: 1, 2, 4?
- (c) A table of energies and degeneracies is given below for the lowest energy vibrational states of carbon dioxide. Calculate the partition function at 400 K using the data below. (The states are labeled for completeness, but are not needed for the solution.) state 9 Evib (cm-¹) (0,0,0) 10 (0,1,0) 2 667 (0,2,0) 3 1334 (1,1,0) 2 2000Calculate realtive population of the two rotational level for HCl at 300KGive an example of 2 isomers of a molecule that have different values of the rotational partition function at the same temperature.
- What is the numerical value of the molecular partition function of a heteronuclear diatomic molecule given the following conditions: (i) the characteristic length is 10 nm and the volume in which the molecules are free to move is a cube with sides of 1 mm each. (ii) Only the first four rotational levels are accessible, but for some odd reason [to keep things simple] each state in each of those levels is equally populated. (iii) all molecules are in the ground vibrational state; (iv) the molecule has a triplet electronic ground level, like 02.he lowest electronic levels for 14N 160 have the following characteristics: Calculate, for 5000 k, using statistics. A) The fraction of molecules in the 3 electronic levels B) The partition functions for the 3 electronic levels Qti, Qvib, Qrot, and the total partition function. C) The energies Eti, Evib, Etot, for the 3 electronic levels and the total energy and compare with the classical prediction. D) The fraction of molecules in the state J = 2, V = 2 of the second electronic level. Eye /cm-1 Ge wavelength/cm-1 Radius /10-10 0 2 1904.04 1.15077 43845.88 1 2374.31 1.0634 45793.78 2 1037.20 1.4167The rotational partition function for 1271 1271 at the equilibrium bond length is equal to 929. Using the high-temperature limit, what would the rotational partition function be if the bond was stretched by a factor of 1.35? 510 1693 3583 1254 O 215