Chemistry for Energy Science (EN 407)
Solutions to Problem Set -1
Structure
A. Quantum Theory: Introduction and Principles
1. To what speed must a proton be accelerated for them to have a wavelength of 3.0 cm?
2. What speed does a hydrogen molecule need to travel to have the same linear momentum as that
of photons of wavelength 350 nm?
3. Calculate the de Broglie wavelength of an electron accelerated from rest through a potential
difference of (a) 100 V, (b) 1.0 kV, (c) 100 kV.
4. An unnormalized wavefunction for an electron in a carbon nanotube of length L is sin(2πx/L).
Normalize this wavefunction.
5. For the system described in Problem 4, what is the probability of finding the electron in the
range dx (a) at x = L/2 (b) between x = L/4 and L/2.
(a)
(b)
6. The normalized wavefunctions for a particle confined to move on a circle are ψ(φ)=(1/2π)1/2e−imφ,
where m=0,±1,±2,±3,... and 0≤φ≤2π. Determine áφñ.
7. Determine which of the following functions are eigen functions of the inversion operator î (which
has the effect of making the replacement x → −x): (a) x3 − kx, (b) cos kx, (c) x2 + 3x − 1. State
the eigenvalue of î when relevant.
B. Quantum Theory: Techniques and Applications
8. Calculate the energy separations between the levels (a) n = 3 and n=1, (b)n=7 and n=6 of an
electron in a box of length 1.50 nm.
9. The wavefunction for the first excited state of a one-dimensional linear harmonic oscillator given
as ψ(y)=2N1yexp[−(y2/2)], where y=x (2pmw/h )1/2 is a solution of the Schrödinger equation.
Prove that its energy is 3hw/4p.
10. The mass of a vinyl gramophone record is 130 g and its diameter is 30 cm. Given that the
moment of inertia of a solid uniform disc of mass m and radius r is I = (1/2)mr 2, estimate the
rotational quantum number when the disc is rotating at 33 r.p.m.
11. Confirm that wavefunctions for a particle in a ring with different values of the quantum number
ml are mutually orthogonal.
12. The moment of inertia of an SF6 molecule is 3.07 × 10−45 kg m2. What is the minimum energy
needed to start it rotating?
13. Confirm that Y3,+3 is normalized to 1.(The integration required is over the surface of a sphere.)
C. Atomic Structure
14. The wavefunction for the 2s orbital of a hydrogen atom is N(2−r/a0)e−r/2a0. Determine the
normalization constant N.
15. By differentiation of the 3s radial wavefunction, show that it has three extrema in its amplitude,
and locate them.
16. At what radius in the H atom does the radial distribution function of the ground state have (a)
50 per cent, (b) 75 per cent of its maximum value.
17. What is the orbital angular momentum of an electron in the orbitals (a) 4d, (b) 2p, (c) 3p? Give
the numbers of angular and radial nodes in each case.
D. Molecular Structure
18. Write the Valence Bond (VB) spatial wavefunction for the bonds in H2O2 using the basis H1s
and O2p.
19. Write the total VB wavefunction (including spin) for the bond in HF using the basis H1s and
F2pz.
20. Show that the sp2 hybrid orbitals h2 and h3 ineqn10.5 (of Atkins, 9th Ed.) are mutually
orthogonal.
21. Give the ground-state electron configurations of (a)H2−,(b)N2, and (c) O2.
22. Normalize the molecular orbital ψA+ lψB in terms of the parameter l and the overlap integral S.
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