Quantum mechanics is the discipline of physics that focuses on physical phenomenon that occur at an atomic or sub-atomic scale. In particular quantum mechanics attempts to describe the interaction of energy and matter, which can be described using both particle-like and wave-like interactions.

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What happens when we heat an atom?

Question is simple.. If we take an atom of any element and then supply heat energy to it then what will happen? Acc to me in beginning energy[quanta(due to excitement of electron and then moving ...
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35 views

What Quantum Chemistry Model Should I Use?

Sorry for such a elementary question, My Main purpose is using Quantum Chemistry for simulation of some reactions. Actually we are working on making some new polymers and I need to simulate some ...
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35 views

Bombarding atoms with electron gun?

Just to explain this question in a better way just think about the Rutherford's experiment(the alpha particle bombarded on Gold foil) be conducted using a electron gun in place of the Alpha one.. So ...
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42 views

Wavelength of X-rays

What will be the wavelength of X-ray if we apply a potential difference of , say 20 KV across the ends of the x-ray tube ? Alright, i started with the modified de-broglie equation ...
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48 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 ...
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109 views

How to make approximation of rotational partition function of diatomic linear molecules?

Using the rigid rotor approximation to the level energies, and such other appropriate assumptions, we can approximate rotational partition function, $Q_{\mathrm{rot}}$, of linear molecules as follows: ...
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Number of orbitals in full configuration interaction

I am using one quantum chemistry package where I am supposed to assign a number of active orbitals I want to be included in the FCI (full configuration interaction) calculation. For example if I have ...
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3answers
45 views

Reduce sizing of molecule - Oxygen

Can the size of molecule oxygen reduce smaller? If yes, how is that possible? Is it related to proton and electron surrounding the nucleus?
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92 views

Meaning of depiction of atomic orbitals

There was a section about atomic orbitals in my organic chemistry textbook that I did not quite understand. First the author explained a bit about the Schrödinger equation, which I understood to be ...
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59 views

Semi-Infinite Potential Square Well: Negative Potential

I am having trouble with a problem involving a Semi-infinite potential square well: I have written down some notes that I added to the post. I have problems understanding the physical situation. See ...
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1answer
170 views

Why does the Schroedinger equation for hydrogen atom look like this?

Here is how I saw the Hamiltonian being written in one Quantum Mechanics book: Well, That's all very nice and complicated, but looking at the last term, and seeing the use of $r$ in there, ...
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1answer
37 views

Probability of measuring a particle in the ground state: having trouble with the integration

I am working on a problem in the context of an infinite symmetric potential barrier around the origin, with barriers at $x=- \frac{a}{2}$ and $x=\frac{a}{2}$. The wave function is a symmetric ...
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2answers
60 views

Normalizing the wave function $\psi (x) = A$

I was trying to normalize the wave function $$ \psi (x) = \begin{cases} 0 & x<-b \\ A & -b \leq x \leq 3b \\ 0 & x>3b \end{cases} $$ This is done simply by evaluating $$ ...
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1answer
46 views

Calculating Commutator of Differential Angular Momentum

First, I realise this may not strictly quality as chemistry, but it is part of a quantum chemistry/quantum physics course, so I hope it goes through! I have tried for hours to calculate the ...
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614 views

Why is a singlet state called singlet and a triplet state called triplet?

I kind of get the idea of singlet and triplet states. But why are they called singlet and triplet (what is the single and what is the triple in these cases)? I feel that I am missing something ...
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1answer
178 views

How strict is the “to excite electrons the energy must equal the energy state difference” fact?

We are always told that to excite an electron from one state to a higher energy states, for example from the valance band to the conduction band, the energy must equal the energy difference between ...
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151 views

Reaction Pathways: What to do when IRC geometries are relaxed (optimized) and the energy changes significantly

The Story: Reaction pathways can be difficult things to deal with using electronic structure methods. Intrinsic reaction coordinates (IRCs) can be determined a number of ways (a discussion of these ...
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185 views

Is there an energy cost associated with flipping the spin of an electron?

THE STORY: A common example used to illustrate the limitations of restricted Hartree-Fock (RHF) theory is the H$_2$ dissociation energy ($D_e$) curves. RHF enforces electrons to be paired into spin ...
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45 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 ...
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50 views

Conservation of angular momentum in electronic transition

My book says the "angular momentum is always conserved in a transition". But if suppose we have a s electron then it's angular momentum is $\hbar\sqrt{l(l+1)}+\hbar\sqrt{s(s+1)}$ $\implies ...
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111 views

What does the subscript of atomic orbital mean?

As everyone knows, the atomic orbital can be classified as $s, p_z, p_x, p_y, d_{z^2},d_{xz},d_{yz},d_{xy},d_{x^2-y^2}$ and so on. I want to know the meaning of $z^2,x^2-y^2$ and so on. Maybe this is ...
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90 views

Calculate the wavelength of the radiation released when an electron moves from n= 5 to n=2

Calculate the wavelength of the radiation released when an electron moves from n= 5 to n=2. I thought this question was easy. But I did it 5 times and I get the wrong answer every time. I don't know. ...
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81 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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Why is the alpha particle called a particle when it is made of four particles?

We know the alpha particle is the nucleus of helium. It contains four subatomic particles - two protons and two neutrons. The protons and neutrons are further made of particles called up and down ...
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438 views

The energy gap between a pi-conjugated system with (2 bonding and 1 anti-bonding orbital) and (1 bonding and 2 anti-bonding) orbitals

I asked a question previously about "why" it is the case the expanding the size of pi-conjugated systems decreases the required energy to excite an electron from a HOMO to a LUMO band: Why does the ...
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1answer
201 views

Why are excited Slater determinants used to describe electron correlation?

Usually the first step in describing the electronic wave function of a molecule or atom is to describe it with a single Slater determinant. I get that this is an independent particle approximation, ...
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260 views

How to properly relate quantum mechanical energy to the classical world

The Equation of Interest The energy equation derived from the "Particle in a 1-D box" problem is as follows: $E=\dfrac{n^2h^2}{8mL^2}$ where $n$ is the principle quantum number, $h$ is Planck's ...
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101 views

Predicting bond-strength of metal carbonyls

The metal carbonyls (and similar organometallic compounds) involve a combination of sigma bond, a pi bond and backbonding. The bond strengths under consideration are the metal-carbon bond and the ...
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204 views

Suggest methods and basis sets for a variety of systems

Please help me with any/all of the cases below. In the following cases, the named method and basis set are not suitable for the chemical systems. Why aren't they? Could you suggest a suitable ...
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115 views

Why are noble gases stable

I was recently asked the question "Why are noble gases stable? with the expectation of providing an answer beyond the general explanation of "they have full valence layers" and I couldn't think of ...
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1answer
107 views

Wasn't Rutherford's assumption of gold foil to be made of single layer wrong?

My teacher taught about Rutherford's gold foil experiment today. Sir said that, Rutherford used gold foil of thickness $10^{-7}$ m and concluded atom to be of size $10^{-10}$ m. Sir also said that ...
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1answer
464 views

Why are wave functions orthogonal?

It seems that all wave functions studied in physical chemistry are orthogonal (e.g. particle in a box, hydrogen atomic orbitals). Does this come about because we purposefully make them orthogonal, or ...
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129 views

Magnetic moment of coordination complexes?

To understand the commonly quoted magnetic values of coordination complexes (central ion) we use $$m_l=\sqrt{n(n+2)} \text{BM where BM}=\frac{e\hbar}{2m_e}\text{JT}^{-1}$$ $n$=number of unpaired ...
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178 views

Understanding moseley's law from the rydberg-type equation?

To explain the characteristic X-ray emission peaks for various elemental targets, a formula was developed which was similar in construct to the rydberg equation for H-atom as derived by the ...
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1answer
84 views

How can we write the wave function in quantum mechanics?

In quantum mechanics, while writing the wave functions we can take a product of the spatial and the spin parts.But what does it means? What is the meaning of the spatial wave function and the spin ...
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3answers
126 views

How do 1s and 2p orbitals overlap?

In the following figure we can see that the p-orbitals overlap 1s orbital (though relatively very little). How can an electron in p-orbital, be simultaneously in the 1s orbital at any given point ...
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1answer
156 views

Why are the total energies of transition states so commonly corrected for zero-point vibrational energy?

So often I see total energies of transition states corrected for zero-point vibrational energy which always confuses me. Zero point energy is the lowest energy that a ground state molecule can have ...
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2answers
126 views

How can enzyme/substrate reactions that adhere (largely) to quantum theory also require 'Newtonian' consideration of gravity?

I'd just like to ask for a little clarification here due to confusion from interdisciplinary studies. I'm currently reading the 1976 paper related to the recent 2013 Nobel Prize for Chemistry, by 2 ...
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1answer
209 views

The Violation Of A Certain Rule or Principle in the following Electronic Configuration

I've to detect the violation of a certain rule or principle in the following electronic configuration: $1s^2,2s^2,2p^1_x,2p^0_y,2p^0_z$ 1) If we test this configuration for $n+l$ rule, then we come ...
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1answer
86 views

Number of $\pi$-electrons in an energy state

I am learning quantum chemistry and I am trying to understand the statement in a .pdf I'm reading which states "The energy transition associated with the spectral transitions observed is: $$\Delta E = ...
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1answer
604 views

Calculating the probability of finding an electron between $0.25L$ and $0.75L$ in “particle in a box problem”

If the wavefunction of the electron in a box of length L is $$\psi{(x)}=\sqrt{\frac{2}{L}}\cdot\sin{\frac{n\pi x}{L}}$$ What would be the probability of finding the electron between $0.25L$ and ...
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1answer
3k views

Nuclear fusion reactions violate law of conservation of mass, but it has not yet been taken into account. Why?

According to the law of conservation of mass, during any physical or chemical changes, the total mass of the products is equal to the total mass of the reactants. But in nuclear fusion reaction if ...
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91 views

Is there any difference between a completely filled orbital and an half-filled one?

Is there any reduction in size of the orbital for a half-filled orbital? Is the probability at any point of finding an electron doubled if there are two electrons instead of one? Is there any ...
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1answer
130 views

Why search new elements?

I've read this today. From the little I know, they discover new elements by bombarding some atoms in particle accelerators (I guess) and these new elements last a few miliseconds. So what's the ...
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1answer
3k views

How to find the number of valence electrons?

I need to understand the following: Considering an element Sulfur - S which has 16 electrons. How do we calculate the number of valence electrons of S? Please correct me if I am wrong:2+2+6+2+4=16. ...
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2answers
232 views

Wave function for particle in a infinite well located at -L and +L

The wave function for a particle in a infinite potential well located at $0$ and $L$ is $$\psi_n=\sqrt{\frac2L}\sin\frac{n\pi x}L$$ I want to find our wave function for the same situation where the ...
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2answers
153 views

Helium empirical wavefunctions

I know that analytic forms of the Helium wavefunctions are not known. However, are there empirical expressions for the low-lying states of Helium? I'd like to use them to calculate some transition ...
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2answers
358 views

Degeneracy of orbitals?

Why is that in an external magnetic field(uniform) the degeneracy of d,f orbitals is lost but the degeneracy of p orbitals remain intact if the main cause of losing degeneracy is the difference in ...
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214 views

Approximation of electron density of a small molecule

Starting point for Quantum Theory of Atoms in Molecules (AIM) is the electron density $\rho(r)$. It could be determined experimentally (X-ray diffractions). I want to know how can we estimate them ab ...
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168 views

Did Mendeleev predict the existence of neutrinos?

According to this Wikipedia page, Mendeleev originally believed that the inert gases belonged in Group 0 (to the left of the alkali metals). Thus, helium would be placed in the second period to the ...