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Canonical ensemble, in statistical mechanics, is a statistical ensemble representing a probability distribution of microscopic states of the system; Canonical quantum gravity, an attempt to quantize the canonical formulation of general relativity; Canonical stress–energy tensor, a conserved current associated with translations through space ...
Contributing structures of the carbonate ion. In chemistry, resonance, also called mesomerism, is a way of describing bonding in certain molecules or polyatomic ions by the combination of several contributing structures (or forms, [1] also variously known as resonance structures or canonical structures) into a resonance hybrid (or hybrid structure) in valence bond theory.
Localized molecular orbitals (LMO) [4] are obtained by unitary transformation upon a set of canonical molecular orbitals (CMO). The transformation usually involves the optimization (either minimization or maximization) of the expectation value of a specific operator.
Various algorithms for generating canonical SMILES have been developed and include those by Daylight Chemical Information Systems, OpenEye Scientific Software, MEDIT, Chemical Computing Group, MolSoft LLC, and the Chemistry Development Kit. A common application of canonical SMILES is indexing and ensuring uniqueness of molecules in a database.
The canonical ensemble is the only ensemble with constant N, V, and T that reproduces the fundamental thermodynamic relation. [9] Statistical equilibrium (steady state): A canonical ensemble does not evolve over time, despite the fact that the underlying system is in constant motion. This is because the ensemble is only a function of a ...
In chemistry, a molecular orbital (/ ɒr b ə d l /) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region.
For a canonical ensemble that is quantum mechanical and discrete, the canonical partition function is defined as the trace of the Boltzmann factor: = (^), where: tr ( ∘ ) {\displaystyle \operatorname {tr} (\circ )} is the trace of a matrix;
In chemistry, a molecule or ion is ... which is the canonical example of an object with this property. ... Note that there is no meaning to the orientation of an S 2 ...