Chapter 1 Self-test questions

Computation and Computers in Chemistry

Quiz Content

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. Consider a molecule of oxygen (μ = 8 g mol−1), which has a vibrational wavenumber ν/c = 1580 cm−1. What is the force constant for this molecule, in N m−1?

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. Consider a molecule of chlorobenzene, C6H5Cl. Assume you want to evaluate the energy of this molecule for a given structure by adding together contributions from stretching each chemical bond. Assuming you need 14 mathematical operations to evaluate this for each bond, how many operations do you need to carry out to evaluate the overall stretching energy?

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. A molecular dynamics simulation is carried out for a system containing N = 1,200 atoms. Assume that, at each time-step in the simulation, you need to carry out 10 × N2 mathematical operations, and that you wish to perform nt = 15,000 time-steps. If you are using a processor core that can carry out operations at a rate of 3 GHz, how long will the simulation take to perform?

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