Loyola College B.Sc. Chemistry April 2006 Molecular Dynamics Question Paper PDF Download



LM 15


                                                     CH 6600 – MOLECULAR DYNAMICS

(Also equivalent to CHE 600)



Date & Time : 19-04-2006/FORENOON     Dept. No.                                                       Max. : 100 Marks



                                                            PART – A                            

            Answer ALL questions.                                            (10 ´ 2 = 20 marks)


  1. State the de Broglie relation. Explain the condition under which it is applicable.
  2. Normalise eax in the interaval (0,1).
  3. What are the possible values for angular momentum according to Bohr’s postulate?
  4. Give the expressions for wave function and energy for the third p-energy level of 1,3-
  5. Evaluate ln N! when N = 1030 using Stirling’s formula.
  6. Calculate the number of ways of distributing four particles among five energy levels if the particles are electrons.
  7. Write Boltzmann equation connecting entropy and thermodynamic probability.
  8. What is intersystem crossing?
  9. Define quantum yield of a photochemical reaction.
  10. Mention any four relaxation methods used in the kinetic study of fast reactions.


PART – B                 

       Answer any EIGHT questions.                                     (8 ´ 5 = 40 marks)


  1. Determine the kinetic energy of the electrons emitted by a light of 100 nm if the threshold frequency of the metal is 9.0 ´ 1014
  2. Calculate the ionization energy per mole of H atom.
  3. Derive the expression for Hamiltonian operator in cartesian coordinates.
  4. Examine whether “A sin ax” is Eigen function for the second order differential operator. If so, state the Eigen value.
  5. Calculate the wave length of transition for a conjugate olefin containing 3 double bonds.
  6. Explain how partition functions can be separated.
  7. Calculate the ratio of translational partition function of D2(g) to H2(g)  at the same temperature and volume.
  8. Write Sackur-Tetrode equation and mention the terms involved.
  9. Derive the relation connecting internal energy(E) and molecular partition function(Q).
  10. Explain the principle of flash photolysis.
  11. Explain the factors affecting phosphorescence emission.
  12. Explain photosensitisation with two examples.



       Answer any FOUR questions.                                      (4 ´ 10 = 40 marks)


  1. Obtain an expression for the radius of “H” atom on the basis of the Bohr’s model of atom.
  2. Obtain the expressions for the energy and wave function of a free particle in a one dimensional box.
  3. State the postulates of Maxwell-Boltzmann distribution law and hence derive an expression for most probable distribution.
  4. Explain any two of the following
    (a) Fluorescence and structure
  • Kinetics of H2-Br2 (photochemical) reaction.
  • Chemical actinometer.
  1. Draw Jablonski diagram and explain in detail.
  2. Derive the following

(a)  E = RT2

(b)  Etranslation =


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