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The terms "canonical" and "isomeric" can lead to some confusion when applied to SMILES. The terms describe different attributes of SMILES strings and are not mutually exclusive. Typically, a number of equally valid SMILES strings can be written for a molecule. For example, CCO, OCC and C(O)C all specify the structure of ethanol. Algorithms have ...
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.
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 ...
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 ...
Constructing a density matrix using a canonical ensemble gives a result of the form = / (), where is the inverse temperature () and is the system's Hamiltonian. The normalization condition that the trace of ρ {\displaystyle \rho } be equal to 1 defines the partition function to be Z ( β ) = t r exp ( − β H ) {\displaystyle Z(\beta ...
The grand canonical ensemble is the only ensemble with constant , V, and T that reproduces the fundamental thermodynamic relation. [5] Statistical equilibrium (steady state): A grand canonical ensemble does not evolve over time, despite the fact that the underlying system is in constant motion. Indeed, the ensemble is only a function of the ...
The total canonical partition function of a system of identical, indistinguishable, noninteracting atoms or molecules can be divided into the atomic or molecular partition functions : [1] =! with: = /, where is the degeneracy of the jth quantum level of an individual particle, is the Boltzmann constant, and is the absolute temperature of system.
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;