All Questions
4
questions
6
votes
2
answers
327
views
Tunneling in chemical reactions
We know that quantum tunneling is the reason behind several natural phenomenon like alpha decay and thermonuclear fusion inside the stars. How can it influence chemical reactions by tunnelling a ...
3
votes
1
answer
201
views
Thermodynamics in Solution (solvation) from quantum chemistry
The gist of the question is "how do I get a heat of formation in solution" - but let me give it some context to be more specific.
I am interested in calculating the thermodynamic values of molecules ...
- 565
18
votes
1
answer
732
views
What is the relation between surface tension and initial molecular harmonic?
Initial harmonic is measured as Hartree/Bohr^2 ( like IHarmonic=n in Gaussian Software ). As I am from physics background I am used to look at features from their dimension point of view:
Actually ...
- 2,141
12
votes
1
answer
3k
views
How to make approximation of rotational partition function of diatomic linear molecules?
Using the rigid rotor approximation to the level energies, and such other appropriate assumptions, we can approximate rotational partition function, $Q_{\mathrm{rot}}$, of linear molecules as follows:
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- 181