493 research outputs found
Degree of atomicity in the chemical bonding: Why to return to the H2 molecule?
We analyze two-particle binding factors for the case of \ch{H2} molecule with
the help of our original Exact Diagonalization \textit{Ab Intio} (EDABI)
approach. Explicitly, we redefine the many-particle covalency and ionicity
factors as a function of interatomic distance. Insufficiency of those basic
characteristics is stressed and the concept of \textit{atomicity} is introduced
and corresponds to the Mott and Hubbard criteria concerning the localization in
many-particle systems. This additional characteristic introduces atomic
ingredient into the essentially molecular states and thus eliminates a spurious
behavior of the standard covalency factor with the increasing interatomic
distance, as well as provides a physical reinterpretation of the chemical
bond's nature
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Automated verification of refinement laws
Demonic refinement algebras are variants of Kleene algebras. Introduced by von Wright as a light-weight variant of the refinement calculus, their intended semantics are positively disjunctive predicate transformers, and their calculus is entirely within first-order equational logic. So, for the first time, off-the-shelf automated theorem proving (ATP) becomes available for refinement proofs. We used ATP to verify a toolkit of basic refinement laws. Based on this toolkit, we then verified two classical complex refinement laws for action systems by ATP: a data refinement law and Back's atomicity refinement law. We also present a refinement law for infinite loops that has been discovered through automated analysis. Our proof experiments not only demonstrate that refinement can effectively be automated, they also compare eleven different ATP systems and suggest that program verification with variants of Kleene algebras yields interesting theorem proving benchmarks. Finally, we apply hypothesis learning techniques that seem indispensable for automating more complex proofs
Toward complementary characterization of the chemical bond
A precise discussion of a single bond requires consideration of two-particle wave function for the particles involved. Here we define and determine rigorously the intrinsic covalency and connected characteristics of the canonical example of the H2 molecule. This is achieved by starting from an analytic form for the two-particle wave function for electrons forming the bond, in which we single out the atomic contribution (atomicity) in an unequivocal manner. The presence of the atomicity and ionicity factors complements the existing attributes of the bond. In this way, a gradual evolution of the molecular state to its two-atom correspondent is traced systematically with increasing interatomic distance. In effect, a direct relation to the onset of incipient Mott-Hubbard atomicity (Mottness) to the intrinsic covalency and ionicity is established. This goal is achieved formally by combining the single-particle wave function readjustment in the entangled state with a simultaneous determination of two-particle states in the particle (second quantization) representation
Many-particle covalency, ionicity, and atomicity revisited for a few simple example molecules
We analyze two-particle binding factors of , , and molecules/ions with the help of our original exact diagonalization ab initio approach. The interelectronic correlations are taken into account rigorously within the second quantization scheme for restricted basis of renormalized single-particle wave functions, i.e., with their size readjusted in the correlated state. This allows us to determine the many-particle covalency and ionicity factors in a natural and intuitive manner in terms of the microscopic single-particle and interaction parameters, also determined within our method. We discuss the limitations of those basic characteristics and introduce the concept of atomicity, corresponding to the Mott and Hubbard criterion concerning localization threshold in many-particle systems. This addition introduces an atomic ingredient into the electron states and thus removes a spurious behavior of covalency with the increasing interatomic distance, as well as provides a more complete physical interpretation of bonding
Symmetry, Structure and the Constitution of Objects
In this paper I focus on the impact on structuralism of the quantum treatment of objects in terms of symmetry groups and, in particular, on the question as to how we might eliminate, or better, reconceptualise such objects in structural terms. With regard to the former, both Cassirer and Eddington not only explicitly and famously tied their structuralism to the development of group theory but also drew on the quantum treatment in order to further their structuralist aims and here I sketch the relevant history with an eye on what lessons might be drawn. With regard to the latter, Ladyman has explicitly cited Castellani's work on the group-theoretical constitution of quantum objects and I indicate both how such an approach needs to be understood if it is to mesh with Ladyman's 'ontic' form of structural realism and how it might accommodate permutation symmetry through a consideration of Huggett's recent account
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