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Density of classical states in quantum theory

Let's first treat electrons as classical objects. I can evaluate the classical energy of each state in a configurational space (3N real numbers and, say, spins) using just Coulomb's law. Then I ...
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Coefficients and Parameters for contracted Gaussian basis sets

This is a repost from Chemistry.stackexchange in the hopes that someone here will be able to help me. Any help at all would be greatly appreciated. As far as I understand, an STO-NG contracted ...
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Most atoms have a nonzero magnetic moment, right?

This is my feeling. But more is different. If atoms form a solid, it is hard to say whether the solid will be ferromagnetic or not.
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Derivation of the Hartree-Fock equations. Functional varitation

I asked this question at chemistry.stackexchange.com, but the attendance of that source is a little bit lower than here. I would like to ask a question about mathematical derivation of the HF ...
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catalysts as traces in a monoidal category

I was fooling around with string diagrams in a monoidal category and I was thinking about them in terms of chemical reactions. I wondered about bending a wire around and attaching it to the input of ...
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Modelling of nuclear motions (Classification) after invoking the BO approximation

I know that after invoking the Born-Oppenheimer approximation, the nuclei will move on the adiabatic potential provided by the electronic energy (also called potential energy surface (PES)). Such ...
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1D Infinite Square Well: Box Suddenly Increases in Size. How treat this?

I am currently working my way through John S. Townsend book "A Fundamental Approach to Modern Physics" (ISBN: 978-1-891389-62-7). Exercise 3.12 (p.111) is about the 1D infinite square well. The box ...
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37 views

Flammability and statistical mechanics

I am wondering to what extent the flammability can be predicted from the statistical properties of an ensemble. Given the partition function of an ensemble, can we in principle predict this property? ...
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63 views

Quantum chemistry: Localized Molecular Orbitals

Very basic question.... I know that GAMESS can be used to compute localized molecular orbitals, using for example Boys equation; how does one use the program to get the resulting coefficients used to ...
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Atomic Brownian Motion

Since atoms 'wiggle' proportionally to their energy level, I have two questions: Does it last 'forever'? Absolute Zero question And so, is this 'flux' a fundamental force? Then as an extra ...