Unanswered Questions
1,464 questions with no upvoted or accepted answers
27
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How to calculate transition dipole moment from two known wavefunctions
I'm interested in calculating the transition dipole moment (TDM) from the information from two wavefunctions of different states. This is somewhat similar to calculating the molecular dipole moment ...
24
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0
answers
1k
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What is d-orbital collapse?
When I was perusing the works of Schwarz on atomic structure, I came across the unfamiliar term of d-orbital collapse.
He describes it as a variation in energetic sequence from group 1 to 3 elements ...
15
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0
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357
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Rotation around CC bond in 1,2-dioxetane: transition states and local minimum structures
TLDR:
What: Potential energy surface associated with rotation around CC bond in the ring-opened version of 1,2-dioxetane.
How: State average(4)-CASSCF(12,10)/VTZP constrained geometry optimizations ...
14
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0
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405
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What is the largest coupled cluster calculation that has ever been done (as of March 2019)?
I am doing some research and trying to make sure the numbers I am reporting are accurate.
I found that the paper by Sylvetsky et. al. says:[1]
We were, however, able to complete a ...
13
votes
0
answers
366
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MNDO integrals in the global coordinate system
In MNDO and its descendants (Sewart's PMx models, Austin's AM1, MNDO/d, etc.), the nonvanishing two-center two-electron "coulomb integrals" are evaluated via a classical multipole expansion in a local ...
12
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0
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309
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Accuracy of quantum chemistry calculations on iodine neglecting relativistic effects
Triiodothyronine is a molecule with three iodine atoms. If we attempted to calculate its properties with ab initio methods like Hartree-Fock or more complicated ab initio methods which included ...
11
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0
answers
1k
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Understanding two-electron integrals in Gaussian 09
I was comparing the two-electron integrals (electron repulsion integrals, ERI) printed by various well-established packages (Gaussian, GAMESS, Molpro etc.) and observed that Gaussian is the oddball in ...
11
votes
1
answer
303
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What is this golden looking substance?
I am currently messing around with gallium compromising aluminum. I am using a titalium lock which is just a brand of aluminum padlock and I put a gallium-indium euctic alloy on the surface of it. It’...
10
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0
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141
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Using symmetry and group theory arguments to explain iron(II) in a tetrahedral crystal field
I am trying to figure out how to explain $1s \rightarrow 3d$ spectroscopic transitions for $\ce{Fe^{2+}}$ in $T_\mathrm{d}$ symmetry. These transitions make up the pre-edge region in K edge X-ray ...
10
votes
0
answers
109
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Which potentials are suitable for molecular dynamics simulation of simple explicit solvents?
Which potentials (force fields) are suitable for adequately simulating (mixtures of) explicit solvents? Interesting rheological properties include viscosity, surface tension, heat capacity.
10
votes
0
answers
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Why does the reaction of sodium nitrate, aluminium, and sodium hydroxide yield ammonia?
From Russian test problem 4301:
$$\ce{3NaNO3 + 8Al + 5NaOH + 18H2O -> 8Na[Al(OH)4] + 3NH3(g)}$$
How does ammonia evolve here? Is it that we get hydrogen gas evolving in the reaction between Al and ...
10
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0
answers
640
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Identifying alkyl ligands as π-donors or π-acceptors in transition metal complexes
Is there a systematic way to identify an alkyl ligand as a π-acceptor or π-donor in a transition metal complex?
Although various sources indicate that the weak field ligands are typically π-donors and ...
9
votes
0
answers
194
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Why are vapours of xenon hexafluoride coloured?
According to Wikipedia,
[...] It is a colorless solid that readily sublimes into intensely yellow vapors.
It is clear from the above statement that $\ce{XeF6}$ is colourless in solid form. But why ...
9
votes
0
answers
196
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Is there a reliable chemical theory that predicts pKa based on structure?
Obviously, there are general stability arguments that can be made to estimate relative pKas, such as evaluating the stability of the conjugate base of an acid, or thinking about how polarized the bond ...
9
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0
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430
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Vanishing integral rule for two-electron integrals
I understand the vanishing integral rule for a one-electron integral to be:
$$\langle i | \hat{O} | j \rangle = 0 \hspace{1cm} \mathrm{if} \hspace{0.2cm} \Gamma_O \neq \Gamma_i \otimes \Gamma_j$$
...