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20 views

matrix elements of the electronic molecular Hamiltonian between a hartree product and a Slater determinant

This may belong in Chemistry, but I thought I might try my luck here first. In Szabo's book, an exercise requires a proof that = (N!)^(1/2) * given that |K(HP)> is the Hartree product wave ...
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0answers
14 views

Why photoelectron imaging is a 'complete' measurement?

In many articles and books, it says that photoelectron imaging gives a 'complete' information. What is mean by 'complete' measurement or a 'complete' information? Through photoelectron imaging ...
3
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0answers
65 views

What is a covalent bond?

What is a covalent bond, quantum mechanically? How does it hold the two atoms together, and at one point can you qualify the electron as being shated between two atoms, versus feeling attractive ...
1
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0answers
28 views

Covalent Bonds, Varities and Limits!

Related:http://chemistry.stackexchange.com/q/9459/ I was wondering, covalent bonds tend to share two electrons, apparently rarely more than three, and normally between two electrons. Can someone give ...
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0answers
10 views

Dipole and multipole bound state anions: Do these bound electrons behave exactly like conventional electrons in the molecular orbitals?

Recently, I read about dipole and multipole bound anions. Dipole bound anions are those, if I understood correctly, when an electron is attached electrostatically on a neutral molecule which is polar. ...
3
votes
1answer
65 views

Using the fine structure constant to measure atomic and molecular sizes

This is kind of a coursework question but it bring up some really interesting things about the fine structure constant $\alpha$ so I wanted to post it to not only make sure I understood something but ...
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0answers
72 views

Why is the orbital angular momentum of a pi electron along the axis of two atoms' molecule one?

I'm reading quantum chemistry. The book says that the orbital angular momentum of a $\pi$ electron along the symmetry axis of a molecule made up of two atoms is $\pm 1$. I think this is a primary ...
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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 ...
4
votes
2answers
94 views

Why is it energetically favourable for molecular bonds to form from a QM point of view?

For example, if you have two hydrogen atoms and an oxygen atom, they are all electrically neutral and don't attract each other. But then if they manage to get "close enough" somehow they snap together ...
3
votes
1answer
84 views

Relative weights in rotational bands of symmetric diatomic molecules

In an old paper, Ehrenfest 1931, the introduction starts off as follows: The band spectra of symmetric diatomic molecules show certain striking differences from those of asymmetric molecules. For ...
1
vote
1answer
63 views

Difference between photo electron spectrum and photoelectron angular distribution

I am trying to learn the Photoelectron velocity map imaging. While I was going through the article "Chem. Soc. Rev., 2009,38,2169-2177", it is said that the "photoelectron spectrum reflects the energy ...
2
votes
1answer
200 views

Orbital of Hydrogen molecule

does anybody here know an analytical approximation of the bonding hydrogen orbital MOLECULE? I am looking for a good approximation to this orbital, that might be in some textbooks to get an ...
1
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1answer
66 views

The Molecular Hamiltonian and the avoidance of Overcounting

Whenever I see the total non-relativistic molecular Hamiltonian, $\hat{H}_{molecular} = \hat{T}_{e} + \hat{T}_{n} + \hat{V}_{ee} + \hat{V}_{nn} + \hat{V}_{en}$ I always notice that the sums ...
1
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0answers
77 views

How large must the Quantum teleportation fidelity have to be in order for it to be useful?

This question relates and stems from my original question. Please read this one and the comments before answering this question. Quantum Teleportation Fidelity I know that for discrete variables ...
7
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2answers
586 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? ...
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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 ...
7
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2answers
3k views

How to construct the Hamiltonian matrix?

I'm trying to understand if there's a more systematic approach to build the matrix associated with the Hamiltonian in a quantum system of finite dimension. For example, I know that for the ammonia ...
2
votes
2answers
255 views

What's the difference between two Hydrogen atoms?

If we are given two Hydrogen atoms, would the only difference between them would be their quantum state (Energy level or eigen value, and the corresponding Orbital or eigen state) and their location ...
2
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1answer
499 views

Theoretical treatment of Hydrogen bond?

I would like to understand how the Hydrogen bond can be described through the Schroedinger equation. I don't need numerical methods that one uses them to simulate it, rather I need its treatment from ...
8
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1answer
199 views

Are Born-Oppenheimer energies analytic functions of nuclear positions?

I am looking for references to bibliography that explores the smoothness and analyticity of eigenvalues and eigenfunctions (and matrix elements in general) of a hamiltonian that depends on some ...
3
votes
2answers
124 views

Time-dependence in LCAO

I would like to study time-dependence (TD) in linear combinations of atomic orbitals (LCAO). The Hückel method enables quick and dirty determination of MOs for suitable systems (view link for ...
3
votes
1answer
129 views

Experiment to find structure of water

Who first determined the structure of water (two hydrogen atoms stuck to an oxygen atom at approx 105 degrees), and, more importantly, how was this done?
5
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4answers
539 views

Why is quantum physics needed to explain photosynthesis?

Why is quantum physics needed to explain photosynthesis? In what aspect does the corresponding classical theories for photosynthesis fail?
2
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1answer
4k views

Why is oxygen in a triplet state and what are the consequences?

From Wikipedia here and here: ''Almost all molecules encountered in daily life exist in a singlet state, but molecular oxygen is an exception.'' ''The unusual electron configuration prevents ...
4
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3answers
616 views

Is photon emission possible without electrons changing energy levels?

Does molecular vibrational transition and consequent emission of infrared radiation involve electrons changing energy level? In wikipedia, about vibronic transitions it says "Most processes leading to ...
0
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1answer
456 views

Vibrational motion of linear diatomic molecule

This question concerns the following exercise from an old exam: The vibrational motion of a linear diatomic molecule can be approximated as simple harmonic motion. A CO molecule has a bond ...