Thermochemical Prediction

Question 1

Statistical mechanics

Answer 1

The application of probability theory to relate the (microscopic) states of particles (molecular) to the (macroscopic) state of an ensemble

Question 2

What is needed to convert Ee- to Uo?

Answer 2

Zero point (vibrational) energy

Question 3

At 0K, what energy is not there?

Answer 3

Rotational and translational

Question 4

What does zero point energy require

Answer 4

Frequency run, since v(o,i) is needed

Question 5

Canonical ensemble

Answer 5

A set of molecules (or system of molecules) whose fundamental variables are considered to be N(number of moles), V(volume), T(temp.)

Question 6

Partition function

Answer 6

The governing state function of an ensemble

Question 7

How is best accuracy for delta(r)H achieved?

Answer 7

Using isodesmic reactions (where the number and kinds of bonds are conserved)

Compute delta(r)H for reaction involving compound of interest and looking up delta(f)H for all other molecules in reaction