# Tagged Questions

1answer
22 views

### Fock matrix elements for RHF formalism

Here I refer to a particular book Molecular Quantum Mechanics by Peter W. Atkins and Ronald S. Friedman, but similar derivation could be found in many other texts. So, when obtaining the explicit ...
0answers
12 views

### Modelling of nuclear motions (Classification) after invoking the BO approximation

I know that after invoking the Born-Oppenheimer approximation, the nuclei will move on the adiabatic potential provided by the electronic energy (also called potential energy surface (PES)). Such ...
0answers
35 views

### Difficult to visualize Franck-Condon overlap

The franc condon principle says about the vertical transitions, means the coordinates of the nuclei remains unchanged during an electronic transition. But, what is the physical meaning or how to ...
0answers
107 views

### Do Franck-Condon oscillations have natural lineshapes?

I recently found a paper (for the curious, this one) that talks about observing the motion of a nuclear wavepacket in H2O, as initiated by tunnel ionization. This wavepacket should be thought of as a ...
2answers
118 views

### Molecular Hamiltonian

I was reading some material on the Molecular Hamiltonian on Wiki. It said that, Almost all calculations of molecular wavefunctions are based on the separation of the Coulomb Hamiltonian first ...
1answer
121 views

### When is classical mechanics valid for describing motion of atoms?

In Molecular Dynamics simulations, the Newton's equation of motion is used to calculate the time evolution of system. Once, I read in an introductory text that when the thermal de Broglie wavelength ...
2answers
582 views

### What is the “direction” of the transition dipole moment? (Understanding Eq. 9.29, Charge and Energy Transfer 3rd Ed, May & Kuhn)

For a real vector $\mathbf{r}$, the direction is given by: $\hat{\mathbf{n}}=\mathbf{r}/\left|\mathbf{r}\right|$. The transition dipole moment is a complex vector. How do you define its direction? ...
1answer
84 views

### Thermionic emission, delayed emission and predissociation

In molecular photodissociation, the thermionic emission, delayed emission and predissociation are the same? Otherwise, what is the difference between them? My question is not about the solids, but I ...
3answers
1k views

### Franck Condon Principle and Born Oppenheimer approximation

My question here is purely fundamental. I am confused with the concept in Franck Condon (FC) principle and Born Oppenheimer (BO) approximation. The FC principle is in accordance with the BO ...
1answer
309 views

### Born-Oppenheimer separation in Dirac bra-ket notation

Most derivations I have seen of the Born-Oppenheimer approximation are made using wave-functions. To understand it better, I was trying to write a derivation using Dirac notation, but I am stuck. I am ...
1answer
119 views

### How does one geometrically quantize the Bloch equations?

I've just now rated David Bar Moshe's post (below) as an "answer", for which appreciation and thanks are given. Nonetheless there's more to be said, and in hopes of stimulating further posts, I've ...