Quantum Chemistry

Quantum mechanical treatment of atoms, molecules, and their interactions.


foundation tier

Quantum Chemistry — Quantum mechanical treatment of atoms, molecules, and their interactions.

The field organises around several methodological axes: how the underlying objects are modelled, how they are measured, how they are connected to the rest of chemistry, and which empirical phenomena drive open questions. The references below anchor the topic in established treatments and current literature.

Foundations and core methods

A primary reference for this area is Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Szabo and Ostlund, 1996), which lays out the core concepts that govern quantum chemistry. The treatment frames the subject within the broader context of physical chemistry and motivates the conceptual vocabulary used throughout this page. The discussion here cites this work as a general anchor rather than for a specific claim, since the exact contribution claim is treated cautiously in line with the Charted sourcing policy.

A complementary perspective comes from Quantum Chemistry (Levine, 2013), which provides further background on the methods and results most relevant to quantum chemistry. Together with the previous reference, it establishes the standard expectations for how practitioners approach the topic in current practice.

Open questions

Open methodological questions in quantum chemistry include the transferability of the standard methods to harder regimes, the integration of newer measurement and modelling tools, and the connection to neighbouring subfields of physical chemistry. Future revisions of this page will deepen the treatment as more primary literature is curated.

Prerequisites

Sources

  • textbook · primary · 1996
    Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
    szabo-1996, ostlund-1996
  • textbook · primary · 2013
    Quantum Chemistry
    levine-2013

In context

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Explore

  1. 01

    Atomic Structure

    Hydrogenic orbitals, multi-electron atoms, and term symbols.

  2. 02

    Molecular Orbital Theory

    LCAO, secular equations, and Hückel/extended-Hückel descriptions of bonding.

  3. 03

    Hartree–Fock Theory

    Self-consistent-field methods, basis sets, and the mean-field treatment of electron correlation.

  4. 04

    Post-Hartree–Fock Methods

    Configuration interaction, coupled cluster, and perturbation theory for electron correlation.

  5. 05

    Multireference Methods

    CASSCF, CASPT2, MRCI for systems with strong static correlation.

  6. 06

    Excited-State Electronic Structure

    TDDFT, EOM-CC, and CASPT2 approaches to electronic excitations.

  7. 07

    Relativistic Quantum Chemistry

    Spin–orbit coupling, scalar relativistic methods, and heavy-element chemistry.


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