# 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, ...).

1,302 questions
Filter by
Sorted by
Tagged with
59 views

### The quantum mechanics behind periodicity of elements

Especially in high school/first-year undergraduate chemistry courses, we learn with great dedication the periodicities along groups and periods. There are various useful and interesting trends. I ...
53 views

### nodes and probability density

The square of the wavefunction gives probability density of finding an electron somewhere in the orbital. The text I'm referring to says that the value of probability density is always higher than ...
72 views

### Proof for second-order perturbation term of energy

In perturbation theory, if \begin{align}{\hat {H}} &= {\hat {H}^{(0)}} + λ{\hat {H}^{(1)}} \tag{1}\\ {ψ} &= {ψ^{(0)}} + λ{ψ^{(1)}} +λ^2{ψ^{(2)}} + ... \tag{2}\\ {E} &= {E^{(0)}} + λ{E^{...
262 views

### How to calculate Hirshfeld charges from Gaussian?

I am new to Gaussian and want to calculate Hirshfeld charges from Gaussian 09 or 16. I found this input file for Methanol: ...
40 views

### Wave function of a perturbed system

In perturbation theory, wave function of a perturbed system can be expressed in a power series of some $\lambda$ as $\psi^{(0)} + \lambda\psi^{(1)}+\lambda^2\psi^{(2)}......$. Then we express ...
67 views

### Expectation value of an observable in quantum system

In quantum systems, sometimes if the wave function is not an eigen value of an operator then it is expanded in terms of bases states, then we apply the operator over the bases states and we get ...
39 views

### Normal modes of vibration [closed]

Why Normal modes of vibration are important when compared to translational and rotation modes. And why the frequencies for rotational and translational modes are close to zero?
48 views

### Photoelectric effect with 0 Kinetic Energy?

Does the photoelectric effect take place if the frequency of the photon is exactly equal to the threshold frequency of the metal? I know the electron is going to be free, but it will have 0 kinetic ...
72 views

### Getting the pressure of a system by series expansion

An average number, $N$, of bosons of spin $S = 0$ is conned to a two-dimensional domain with surface $A$. The gas is ultrarelativistic with a single particle energy $\epsilon = cp$, where $c$ is the ...
64 views

### According to MO theory, do 1s orbitals in dioxygen interfere?

According to MO theory, are the 1s orbitals in $\ce{O2}$ too radially contracted to interfere with each other and thus cannot form bonding and antibonding orbitals, or do they still do that?
293 views

### Effective nuclear charge on an inner electron

Is the shielding effect in a multi-electronic species caused due to mutual repulsion of electrons? If it were so, while calculation the $Z_\text{eff}$ on an electron in say the $\mathrm{2p}$ orbital ...
22k views

### Energy of an electron (why negative?) [duplicate]

Why is the energy of an electron in an orbit is always negative? What does it mean? Why isn't it positive? Does it mean that energy is released by revolving electron?
434 views

### Spin of electrons about it's own axis, release of energy & COLLAPSE of atom? [closed]

An electron spins about it's own axis. So it has rotational accln. Thus, according to Maxwell's Electromagnetic Theory , Rotational Kinetic energy must be released. Thus, at some pt. of time , ...
64 views

### How to find probability in different basis representations?

The matrix representation of the Hamiltonian is given in the position basis: $\{|+a\rangle,|-a\rangle\}$. $$H = \begin{pmatrix} E_{0} & E_{-A} \\ E_{-A} & E_{0} \end{pmatrix}$$ The initial ...
251 views

2k views

### How to identify ions by their quantum number?

If the quantum numbers of an ion are given, how can we identify this ion by its quantum numbers? For example : n = 3; $l$ = 2; $m_l$ = 0; m$_s$ = + ½ What I have so far: $n$ is 3 and $l$ is 2 ...
109 views

### What exactly happens to mass during deuterium fusion?

I know that the mass of Helium-4 is slightly less than the mass of 2x Deuterium it may be made of and that it is the reason fusion gives a lot of energy. But where exactly is this missing mass taken ...
86 views

### Schrodinger's Equation and Wave Function

So I understand that there exists the shrodinger's equation, which on solving,gives the wave function of an electron. The wave function as I understand, gives all possible information about an ...
268 views

### Why does the energy level of a particle in a box decrease with length?

I want to know the intuition of why L is in the denominator of the equation for the energy of a particle in a box. This helps explain why resonance is stabilizing without using molecular orbitals. ...
93 views

### Computational chemistry software to generate files of cartesian coordinates and zmatrix of molecules

Is there any software that I can provide bond lengths, bond angles and torsion dihedrals of a molecule and generate an output file in the format of cartesian coordinates or zmatrix? Example: I would ...
37 views

### How do orbitals overlap in difluorosilane? [closed]

In $\ce{SiH2F2}$ four orbitals of silicon $(\mathrm{3s},$ $\mathrm{3p}_x,$ $\mathrm{3p}_y,$ $\mathrm{3p}_z)$ overlap with two hydrogen $(\mathrm{1s})$ and two fluorine $(\mathrm{2p}).$ I want to know ...
47 views

### What is the reason that ice melts with increasing pressure at constant temperature (revelation)?

I've seen many explanations regarding this topic where they explain it in the sense of the anomalous expansion of water, but I actually want an answer where I can understand the different forces at ...
100 views

### Why can a wave-function be written as a product of 1-electron wave-functions?

Why can a wavefunction be written as a product of 1-electron wave-functions when making approximations to solve atoms other than hydrogen? (ie. helium) We used this when solving multielectron systems ...
102 views

### Software that determines whether a molecule can exist and draw it from a formula?

I have run calculations that predict atomic configurations. As a simple example, in a system that contains H and O, I might get a list like: ...
78 views

### Ab Initio and Molecular Orbitals [closed]

What is the difference between ab initio calculations and molecular orbital theory?
87 views

### How does increasing temperature reduce the efficiency of solar cells?

I've seen several answers and trying to confirm. 1) Does temperature increase the ground state energy of electrons once they reach the positively doped semiconductor, thus reducing the voltage ...
132 views

### Van der Waals interaction and magnetic dipole dipole interaction

I have a conceptual question that bothers me. From what I understand, van der Waals forces are the primary source of inter-molecular interaction. There are three different possible origins for van ...
1k views

### What is the relationship between the values of n and ml? [closed]

Example question: ml=+5 what is the lowest value of n? I can't seem to remember the easy trick to finding the relationship if someone could explain that would be great. -Thank you in advance.
928 views

### What are the height and width of the large and small nodes of the sp3 hybridized orbitals of carbon and silicon?

I will make an effort to interpret answers based on wave functions, but I am a senior pursuing a bachelor's degree in Biology, so I don't have the background in quantum physics for a purely ...
699 views

### How the Azimuthal quantum number describes 3d shape of the orbital?

I read yesterday that Azimuthal Quantum number describes the shape of orbital....