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If you have two fragments that are very far apart, certain quantum chemistry methods can cause spurious effects from including both fragments in the same calculation. A well known example of this is …

If we disintegrate a molecule one step further to isolated electrons and nuclei, will the overall energy spent be equal to negative of total energy of schrodinger equation? By convention, yes. E …

TLDR: With a quantum/semi-classical transition state theory. I order to determine the lifetime of the tautomer, you need to know the rate constant for the decay from the tautomer to the conventional d …

Using a Linear Combination of Atomic Orbitals (LCAO) will not exactly satisfy the Schrödinger Equation / be an eigenfunction of the Hamiltonian We can write down the Hamiltonian for the $\ce{H2+}$ cat …

I'm guessing this quote is given in the context of classical transition rate theory. Although the statement may seem very strong at first, it is generally true but has some important caveats. Energy L …

The intent of the question is that the reaction: $$ \ce{Ag+} + \ce{Cl-} \rightarrow \ce{Ag} + \ce{Cl}$$ requires absorbing exactly one photon. That photon must have at least the energy required to per …

There is a flaw in hypothesis 1 - getting the atoms "really close" will provide activation energy. At sufficiently close distance the combined electron Pauli repulsion and nuclear core electrostatic r …

When I run a linear-response time-dependent DFT calculation in my favourite electronic structure program, for each excitation I'm given an oscillator strength, $f_i$, and transition dipole moment $$\b …