Quantum chemistry of macromolecules and solids

文献信息

发布日期 2009-07-27

DOI 10.1039/B905812P

影响因子 3.676

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摘要

Two classes of electronic structure methods for macromolecules and nonmetallic solids are reviewed, showcasing their applications to hydrocarbon polymers and organic molecular crystals. One is the crystalline orbital theory for periodic extended systems and the other is a localized-orbital, embedding-field approach for periodic or nonperiodic systems consisting of weakly-interacting subsystems. Both implement rigorous electron-correlation theories such as coupled-cluster and perturbation theories as well as density-functional approximations and can treat not just ground-state energies but also equilibrium structures, phonons (in the harmonic approximation and beyond), excitons, and quasiparticle energy bands (by the crystalline orbital theory only). Three key concepts underlying macromolecular and solid-state electronic structure theories—decay of effective inter-particle interactions, size extensivity, and periodicity—are identified and analyzed in the context of these two closely related approaches.

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.