Tagged Questions

Quantum chemistry is a subfield of quantum mechanics. Like the parent it focuses on physical phenomena that occur at an atomic scale, usually specifically aiming at chemical reactions.

learn more… | top users | synonyms (1)

1
vote
1answer
24 views

What is the difference between Dielectric and Capacitive Polarizable Continuum Model?

I have good background knowledge on Quantum Chemistry calculations but my knowledge on Solvation Models is not that amazing ! Many times I read a paper that uses TD-DFT, they also assign some solvent ...
5
votes
1answer
93 views

Born-Oppenheimer Approximation reloaded

I'm an undergraduate Chemistry student and I'm currently writing my Final Dissertation. I've written a form of the Born-Oppenheimer approximation with the only initial assumption of parametric ...
2
votes
1answer
34 views

Why do principal energy levels in an atom get closer together as n increases?

The title says it all. Reasons that I can supply include: increased nuclear charge increasingly catches up in terms of influence to the increasing shielding and proof by contradiction in that if the ...
0
votes
1answer
32 views

Gaussian Calculations - What is the Basis?

What am I actually changing when I click 631G(d) or 631G(d,p), etc. when I choose a "basis" in restricted Hartree Fock calculations? What is the difference between using an alternative basis? Many ...
2
votes
1answer
121 views

The “rules” for LCAOs in Molecular Orbital Theory

In our course on physical chemistry, which involves MOT, we have been taught that in the LCAO approach, the wave function for a molecule... say hydrogen ion, can be approximated by a linear ...
1
vote
0answers
17 views

Dissociation of water into H+ and OH-: Does the law of mass action hold at nanoscale?

Suppose water under neutral conditions is confined in a virtual spherical nanocontainer with a radius of 25 nm. To calculate the number of hydronium ions, one uses water dissociation constant which is ...
1
vote
2answers
73 views

Is there any free GAMESS input file maker for Mac OS?

My main purpose is to simulate excited state calculations on a molecule with Time Dependent DFT. I am looking for free software that makes input files for GAMESS. I have tried Avogadro and it works ...
6
votes
1answer
73 views

Acidity of substituted phenols

Phenol has a $pK_{a}$ approximately equal to $9.9$. When one studies the acidity of chlorophenols, one notices the following: First of all, chlorophenols are more acidic than phenol, due the ...
6
votes
1answer
112 views

How does the radial distribution function of Vanadium differ from that of Calcium and how does this affect the ionic electron configurations?

When Vanadium is ionised it loses the 4s electron first, meaning that it's 3+ ion has a different electron configuration to Calcium despite it being isoelectronic. Can it be explained in terms of ...
0
votes
0answers
23 views

Using knowledge of radial distribution functions, how is it possible to explain the different electron configurations of V3+ and Calcium [duplicate]

I recognize that the 3d orbital decreases in energy to lower than the 4s once it becomes occupied (even if I don't completely understand why?!). However, how is the difference in electron ...
3
votes
1answer
76 views

Why are all the orbitals that have the same principal number in Hydrogen degenerate?

In hydrogen, all orbitals with the same principal quantum number 'n' (1,2,3...) are degenerate, regardless of the orbital angular momentum quantum number'l' (0,1...n-1 or s,p,d..). However, in atoms ...
5
votes
1answer
115 views

Interpretation of TD-DFT results

For the first time I'm doing TD-DFT calculations (wB97XD functional) in Gaussian 09 for an open-shell system and the results look like the hell of a mess for me. The molecule is rather big, so I ...
2
votes
1answer
39 views

Orbital angular momentum

For hydrogen atom, L^2 and Lz can be obtained as eigenvalues for a particular wave function. But that does not completely specify the angular momentum vector. How to get about this problem? Also, in ...
0
votes
0answers
25 views

Orbital representations [duplicate]

The usual 'orbitals' that we draw are drawn with the axes shown and everything. But orbitals are really only 1 electron wave functions of 3 dimensions... Therefore, they can't be plotted as such in ...
6
votes
2answers
226 views

Difference between shells, subshells and orbitals

What are the definitions of these three things and how are they related? I've tried looking online but there is no concrete answer online for this question.
5
votes
3answers
152 views

How is the bond length calculated from the total electronic energy?

In the quantum chemistry course that I currently attend, it was said several times that one of the key quantities derived from molecules by means of computation is the total electronic energy ...
0
votes
0answers
97 views

How to Locate the Excited State Dipole Moment in Turbomole Output (TD-DFT)

I want to calculate the dipole moment for the first excited state with a Q.C. program (TURBOMOLE: TD-DFT). The calculation lists the following output: ground state total dipole moment: ...
2
votes
0answers
30 views

Interpreting the MOs of a molecule

I've been looking at the MO:s of different molecules in Avogadro, fascinated by their magnificent geometries. But how is one supposed to interpret them, so as to understand their reactivity? What are ...
5
votes
1answer
161 views

Show the vibrational frequency of F2- is much lower than that of F2

Basically I need to draw the molecular orbital for $\ce{F2}$ and then answer a bunch of questions about it. I have drawn it correctly, as far as I know, but I don't know how to use it to show that the ...
9
votes
2answers
916 views

Why do atoms “want” to have a full outer shell?

Okay, so I know that this is about filling the orbitals of the atom, and I understand that. What I don't understand is why? For example, an Oxygen atom has 8 protons and 8 electrons spinning around ...
0
votes
0answers
36 views

Conical intersections - phase

Can anyone explain why at a conical intersection the wavefunction changes sign? My understanding is that it is a test to see if the crossing IS indeed a conical intersection or just a coincidence of ...
5
votes
2answers
125 views

Methods for Determining Partial Charges

I want to run classical molecular dynamics simulations of a periodically replicated surface (rutile $\ce{TiO2}$ with grooves). In order to do so, I first need to solve for the partial charges residing ...
6
votes
2answers
370 views

How does a Frost diagram reproduce the solutions to the wave equation?

I came across a Frost diagram for cyclic compounds in my book, and all my book had to offer was that it geometrically reproduces the solutions of the wave equation, and can therefore determine the ...
6
votes
4answers
452 views

Mathematics in inorganic and quantum chemistry

Is mathematics important to learn concepts in inorganic chemistry, such as point groups, point symmetry, because doing these topics requires one to determine the symmetry of the elements and to ...
16
votes
4answers
401 views

How Quantum Software Packages Work?

If one wants to calculate a moderate size Alkane ( with say 10-15 Carbons , assuming 100 electrons , with Restricted Hartree Fock based methods ) we can simply say that electron-electron part will be ...
1
vote
1answer
41 views

What is the wave function? [duplicate]

I understand that the square of the wave function is the probability density of finding an electron. However, what is the wave function itself? I am trying to understand molecular orbital theory but ...
2
votes
1answer
89 views

Differential Geometry in Chemistry?

I'm wondering is there any branches of Chemistry that make use of manifolds, Riemann geometry, tensors etc. So far I have not come across anything but hoped that the wider community would know of ...
1
vote
1answer
79 views

GAMESS crash course?

I'm still learning about MO theory – and I thought that I would do some calculations with GAMESS to become more familiar with the concept. Even though I look forward to delving into the realm of ...
-1
votes
1answer
52 views

If the electron of a hydrogen atom transitions from energy level n=5 to n=3, which level corresponds to n1 and which level corresponds to n2 [duplicate]

which level corresponds to n1 and which level corresponds to n2 in the Rydberg equation?
6
votes
2answers
986 views

How do we know that hydrogen gas consists of two hydrogen atoms?

Of course I know that both 1s orbitals will combine and that the electrons will occupy the bonding MO and that the two atoms will reach a lower energy state – but how do we really know that is the ...
4
votes
3answers
128 views

What actually is the Wavefunction?

I am aware that the square of the Wavefunction gives the probability density of finding an electron at a particular point in space. I have also heard that it's a complex number but since it's a ...
5
votes
2answers
1k views

Heisenberg uncertainty principle

What is the significance of the quantity 4π in the Heisenberg uncertainty principle? $Δp \times Δx = \frac{h}{4π}$ The focus of the question is to learn why the ratio of a circle's circumference to ...
3
votes
1answer
78 views

Unequal ionization energies of methane

Why does methane have two different ionization potentials? How does this work? I understand that MO theory predicts C-H bonds of differing strength, while hybridization predicts C-H bonds of varying ...
5
votes
1answer
129 views

What is the point of introducing virtual orbitals in Hartree-Fock calculations?

Let us for simplicity discuss RHF formalism. For $2n$-electron system we have $n$ Hartree-Fock equations written for $n$ spatial orbitals $\{ \phi_{k} \}_{k=1}^{n}$ $$ ...
5
votes
1answer
92 views

How can two orbitals constructively and destructively interfere simultaneously?

The molecular orbital theory dictates that when two atomic orbitals form molecular orbitals, then two molecular orbitals must form (i.e number of atomic orbitals = number of molecular orbitals). For ...
4
votes
1answer
98 views

How do electrons travel through nodes

I understand this is a basic question, but I'm having such a hard time wrapping my head around it. I'm trying to avoid thinking about it as an actual "particle" but as a wave, but that confuses me ...
0
votes
1answer
68 views

Which is the bigger ion, F- or O-?

Well, according to the proton-electron ratio $\ce{O-}$ should be bigger than $\ce{F-}$ What about the charge/electron density in $\ce{F}$? Will it not affect the size of the atom of $\ce{F-}$?
4
votes
1answer
69 views

How much energy does it cost to have electron configurations that are not in accordance with Hund's rules?

What is a ballpark figure for the difference in energy for an atom that follows Hund's rule vs one that has two electrons with opposite spins? I'd be interested to know carbon and nitrogen. Is there ...
1
vote
1answer
63 views

What are the Waves Modeling when Referring to the Atomic Orbitals

It is taught that the orbital shapes derive from wave functions with different numbers of nodes. For example, the "s" orbital comes from a wave that has one node. But what are the waves modeling? A ...
5
votes
3answers
104 views

Can electrons switch orbitals within a shell?

I know that electrons can move from say 2s orbital to an unoccupied 2p orbital, as in Carbon atom which can form 4 bonds this way. But I want to know is it possible for an electron say in orbital 2p ...
3
votes
1answer
73 views

Coefficients and Parameters for contracted Gaussian basis sets

I'm trying to write a program to calculate fixed-point Hartree-Fock level energies of molecules (for my amusement) and everything makes sense but this. I've been agonizing over this for almost 3 hours ...
3
votes
2answers
103 views

How can two electrons lie together in an orbital?

Two electron of opposite spin can lie in a single orbital.. But what about the electron-electron repulsion. Okay! I got that the nuclear charge rather the large Z-effective overcome this repulsion by ...
1
vote
2answers
484 views

Difference between actual position of electron and Radial Distribution Probability

Its known that the radius of maximum probability of 2s orbitals is more than that of 2p orbitals. It means that the maximum probability of finding an electron in an 2s is further away from electron ...
3
votes
1answer
228 views

Energetic Placement of Atomic Orbitals in the HCl Molecular Orbital Diagram

How are the 3p orbitals of chlorine lower in energy than the 1s orbital of hydrogen?
2
votes
2answers
66 views

Find n and the wavelength too

To start with its a homework problem, quite lengthy. A particle of mass equal to 208 times the mass of electron moves in a circular orbit around a nucleus of charge +3e. Assuming the BOHRs model of ...
1
vote
1answer
70 views

Two-electron Integrals over Gaussian Plane Waves [closed]

Is there an efficient method to compute the two-electron integrals over the basis set represented by a product of a Gaussian function $g(r)$ and plane wave: $\psi(r)=g(r)e^{ikr}$ where $\lambda=1/k$ ...
0
votes
1answer
71 views

Subtle implications of quantum numbers

Question: Given the subshells 1s, 2s, 2p, 3s, 3p , and 3d , identify those that meet the following descriptions: a) has l=2 b)Can contain two electrons with spin $m_{s}=\pm\dfrac{1}{2}$. For a) From ...
4
votes
4answers
669 views

Heisenbergs uncertainty principle

Why can't we find the exact position and velocity of a particle. And why is it that is the uncertainty is very very large the velocity can be determined and vice versa also is true. Please explain to ...
7
votes
2answers
267 views

Are there any full worked examples of DFT calculations?

I just started learning DFT and now I am totally confused. Assuming I want to use B3LYP: \begin{align} v_s\left(\textbf{r}\right) &= v_\text{ext}\left(\textbf{r}\right) + \int d^3r\frac{n\left( ...
0
votes
2answers
72 views

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 ...