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18 votes
1 answer
11k views

How does VB theory explain the Si-O-Si bond angles in SiO2?

  • 730
12 votes
2 answers
310 views

Molecular orbitals used with CCSD(T) geometries

  • 333
10 votes
1 answer
2k views

Calclulation of MP2 first order wave function

10 votes
1 answer
619 views

What are the differences between the Hilbert space and real space representations in chemistry?

  • 389
10 votes
2 answers
5k views

Boltzmann factor vs. graph of Maxwell–Boltzmann distribution

  • 31k
8 votes
2 answers
2k views

Which element has a greater second electron affinity, sulfur or oxygen?

8 votes
1 answer
172 views

Truncated CI Wavefunction

7 votes
3 answers
906 views

Linear Combination of Atomic Orbitals

  • 321
7 votes
1 answer
2k views

Molecular orbitals of the enolate ion

7 votes
0 answers
383 views

Cloud-based molecular modeling software

  • 87
7 votes
1 answer
648 views

Oscillator Strength and Absorption Intensity in TDDFT

  • 1,899
7 votes
1 answer
126 views

Variational (Rayleigh-Ritz) method and multielectron wavefunction

  • 736
6 votes
2 answers
460 views

How are London Dispersion Forces generated?

6 votes
1 answer
586 views

Optimization completed on the basis of negligible forces

  • 219
6 votes
1 answer
68 views

What are the constraints on the two electron integral matrix?

  • 1,558
6 votes
3 answers
133k views

Reaction between NaOH and CO2

  • 828
6 votes
0 answers
180 views

Vibrational Self-Consistent Field

  • 1,636
6 votes
1 answer
1k views

Why does the beryllium 2+ ion have a larger radius than a helium atom?

5 votes
1 answer
278 views

Generating molecular graph Laplacian based on Hückel theory

  • 1,495
4 votes
2 answers
2k views

Lagrange Multipliers for the derivation of Maxwell-Boltzmann distribution

  • 619
4 votes
0 answers
165 views

Time until completion for $n$-th order reaction

  • 74
4 votes
0 answers
256 views

Oscillator strength of a transition

  • 369
4 votes
0 answers
43 views

How to obtain excited state energies from configuration interaction? (Helium example)

  • 853
3 votes
2 answers
106 views

Biological activity of the isotopes of the same element

  • 81
3 votes
0 answers
110 views

Calculating excitation energies of a molecule

  • 369
3 votes
0 answers
296 views

Explaining hypervalency in the framework of molecular orbital theory

  • 4,643
2 votes
0 answers
81 views

Why is the transition (0,0,0) -> (1,0,1) observed in a gas phase IR spectrum of CO2?

  • 21