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Results tagged with physical-chemistry
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user 69569
The study of chemical systems using the laws and concepts of physics. This usually requires the techniques of thermodynamics, statistical mechanics and quantum mechanics.
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How are molecular orbitals obtained in quantum chemistry?
When trying to solve for a molecule's molecular orbitals, we start off with the total molecular hamiltonian. However, given the difficulty of solving the Schrödinger Equation for this complicated hami …
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What exactly are the graphs of orbitals?
In my QM class we are finding the wave functions of the hydrogen atom. In spherical coordinates, these wave functions are functions of 3 variables: $r,$ $\theta,$ and $\phi.$ My professor stated that …
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How to graph spherical harmonics in the Mac "Grapher" application?
I was wondering if it was possible to graph the spherical harmonics in the Mac grapher app. In their manual, there is a section that talks about graphing the spherical harmonics (page 54):
This is …
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Generating hybrid atomic orbitals for Boron
My professor was showing us how to form hybrid atomic orbitals for Boron by taking a linear combination of rotated 2p orbitals and 2s orbitals (of Boron). This was done in a particular manner such tha …
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Overlap integrals in Hückel theory
In Hückel theory we are only interested in π systems, where $\mathrm p_z$ orbitals overlap. One of the approximations in Hückel theory is that the overlapping $\mathrm p_z$ orbitals are orthonormal:
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How do we obtain the π molecular orbitals for allene via Hückel theory?
For a conjugated system, for instance 1,3-butadiene, we can try to obtain the π molecular orbital energies and wavefunctions via Hückel theory. In our given molecule, there are 4 interacting Pz orbita …
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