Questions tagged [quantum-chemistry]
Quantum chemistry is a subfield of quantum mechanics. Like its parent field, quantum chemistry focuses on understanding physical phenomena occuring at the atomic scale. Quantum chemistry however is more focused on providing useful descriptions of electronic structure to aid in understanding chemical problems (e.g. reactions, spectra, dynamics, ...).
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"Probability flux": Imaginary part
I was confronted with this problem from "Mathematik für Chemiker", 8th edition (Ansgar Jüngel, Hans G. Zachmann):
$$ \begin{align}
\partial_t |\psi|^2
&= \partial_t (\bar\psi\psi) \\
&...
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Some advice on inorganic textbook [duplicate]
I'd like to have some advice on Inorganic textbooks.
I've already consulted some books (Kettle, Drago, Keiter, Cotton) and they are all very useful, but now I'm searching for a textbook which focuses ...
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Doubt on vibronic transitions
When we justify the presence of electronic transitions forbidden by Laporte selection rule, the coupling between electronic and vibrational states help us. Why we say that in this way we are ...
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Principal quantum number and 'good' quantum numbers
When we discuss about configurations we specify n, l, m quantum numbers for the individual electrons.
My question is: why when we pass from configurations to atomic terms in order to use the total ...
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Hartree-Fock calculations of the states of Nitrogen molecule ion
I was reading the third chapter of "Modern Quantum Chemistry" by A. Szabo and N. Ostlund about HF calculations, and in the end of the chapter it shows as an example a calculation on $\ce{N2}$...
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Why is there a point of orbits along with quantization in case of energy gaps?
As per my textbook and online sources. The definition of Energy bands I have found is this:
A) Energy levels:
( In a simplified view of an electronic structure of a single atom or isolated molecule.
...
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Refrence on shielding effect vs inter electronic repulsion
Recently I came across a very interesting concept , some scholars were saying that -
Shielding accounts just one component (radial) of interelectronic repulsion not complete repulsion
Who they are -
...
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Fluorescence and resulting vibrational state
I was taking a look at Jablonski schemes and had some doubts regarding it. Now assume a regular molecule which follows this Jablonski scheme:
We can see that when molecules absorb certain quantized ...
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electron - electron repulsion and shielding effect [closed]
What is difference between shielding and electron electron repulsion. When I read this article , I came to know that both are different. First Read this paragraph and see the graph of ionization ...
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Ionization and exchange energy [closed]
As we all know that 'Nitrogen' has higher 'Ionization Energy' than its neighboring elements both carbon and oxygen, opposite to the trend of increasing ionization energy across a period. The reason ...
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Are the inner circular rings in higher 's' sub shells part of inner 's' sub shells, as the diagrams suggests?
The diagram of, for example, 2s and 3s, is the innermost circle showing electron probability has to be 1s subshell. How could it be the part of 2s or 3s, since it is a complete circle around nucleus ...
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How do the orbitals in atoms synchronize their phases during the formation of a bond?
Suppose I have two hydrogen atoms, each with one electron in their 1s orbital. Then we can represent the wave functions of these two as say $|\Psi\rangle_1$ and $|\Psi\rangle_2$ for each of the two ...
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Software to draw one-dimensional PES including vibrational energy levels
I am trying to represent the difference between the an anharmonic and harmonic treatment of vibrations. The easiest way to do this is to present an example of a harmonic and anharmonic potential ...
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Can excited electronic states also decay due to collisions?
I was wondering if electronic states could decay due to collisions and not by fluorescence?
Just like vibronic relaxations can happen, when vibrationally excited molecules can lose those extra modes ...
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Deriving the equation of motion for adiabatic approximation
In the textbook, Theories of Molecular Reaction Dyanmics by Flemming Y. Hansen and Niels E. Henriksen, there is a derivation of the equation of motion for the adiabatic approximation (pgs. 5-7). The ...
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