Virtual Labs

Chemical Sciences Quantum Chemistry Experiments

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Aim

Theory

Pretest

Procedure

Simulation

Posttest

References

Feedback

Geometry Optimization of Molecules

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Intermediate

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What is time period of an oscillator?

a: Time taken to complete one half of an oscillation Explanation

Explanation

b: Time taken to complete one complete oscillation Explanation

Explanation

c: Time taken to reach from one end to other end of oscillation Explanation

Explanation

d: Time taken to complete one third of an oscillation Explanation

Explanation

Time period of the oscillator depends upon:

a: mass Explanation

Explanation

b: initial conditions Explanation

Explanation

c: displacement Explanation

Explanation

d: size Explanation

Explanation

How long will a geometry optimization continue to run?

a: Till it reaches minimum Explanation

Explanation

b: Till it achieves a threshold predicted change in energy Explanation

Explanation

c: Till it reaches a maximum number of steps before the threshold predicted change in energy Explanation

Explanation

d: All of the above Explanation

Explanation

Which of the following is true for an optimized minimum energy structure?

a: It will have all positive valued frequencies of normal modes Explanation

Explanation

b: It will be the global minima on the potential energy surface Explanation

Explanation

c: There can be small negative valued frequencies too Explanation

Explanation

d: Re-optimizing an optimized geometry will produce a new geometry Explanation

Explanation

Geometry optimization of an excited stationary state will take it to any of the minimum energy stationary states.

a: True Explanation

Explanation

b: False Explanation

Explanation

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