- "Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems..."
This subfield studies the fundamental principles governing chemistry at the quantum level.
Waves and Particles: The fundamental theories of quantum mechanics that help to understand the behavior of particles like wave-particle duality, Heisenberg's uncertainty principle, etc.
Schrodinger Equation: This formula describes how the wave function of a quantum system changes over time and is crucial in solving quantum problems.
Quantum States and Operators: Quantum states which describe the energy, momentum and other properties of a quantum system, and operators which mathematically describe the measurement of these properties.
Quantum Numbers: A numerical value that describes the energy and other characteristics of quantum states.
Atomic Structure: A study of the arrangement of atoms and their electronic configuration.
Chemical Bonding: How atoms combine to form molecules, and the types of bonds that result.
Basic Principles of Thermodynamics: Laws of thermodynamics, heat, energy, and entropy.
Spectroscopy: A study of the interaction of electromagnetic radiation with matter, often used to identify chemicals.
Molecular Orbital Theory: A theoretical method used to calculate energies and properties in molecules based on quantum mechanics.
Electronic Structure of Molecules: A study of chemical bonding, chemical reactions, and molecular systems.
Computational Chemistry: The use of computer algorithms, models, and simulations to study chemical systems.
Statistical Mechanics: The study of the behavior of macroscopic systems in terms of their microscopic constituents, including the principles of thermodynamics.
Quantum Field Theory: The study of the fundamental principles underlying quantum mechanics and their relationship to particles and fields.
Spectroscopic Techniques: A study of the methods used to observe, measure and analyze spectra from various sources.
Ab initio Method: An ab initio method is a computational approach in physics and quantum chemistry that calculates the properties and behavior of atoms and molecules using fundamental physical principles and equations without the need for empirical input.
Density Functional Theory: Density Functional Theory (DFT) is a computational approach that describes the behavior of electrons in a system using the electron density instead of solving the complex many-body Schrödinger equation.
Hartree Fock Theory: Hartree-Fock theory is a method in quantum chemistry used to approximate the electronic structure of a quantum system by considering each electron as moving independently in an effective average field created by all other electrons.
Coupled Cluster Theory: Coupled Cluster Theory is a powerful computational method in Quantum Chemistry that provides highly accurate descriptions of electron correlation effects in molecules.
Configuration Interaction Method: Configuration Interaction Method is a quantum mechanical technique that uses linear combinations of atomic or molecular orbitals to accurately calculate electronic wavefunctions and energies of complex systems.
Møller-Plesset Perturbation Theory: Møller-Plesset Perturbation Theory is a method in computational quantum chemistry used to calculate the electronic energy of a molecule by accounting for the effects of electron-electron interactions beyond the simple Hartree-Fock approximation.
Time-Dependent Density Functional Theory: Time-Dependent Density Functional Theory (TDDFT) is a computational approach that describes the behavior of electrons in quantum systems with time-dependent external potentials and provides insights into electronic excitations and dynamics.
Semiempirical Quantum Chemistry: Semiempirical Quantum Chemistry is a computational method that combines quantum mechanics principles with empirically determined parameters to approximate the electronic structure of molecules.
Path Integral Method: The Path Integral Method is a mathematical technique used in quantum mechanics to compute the probability amplitudes of different pathways a particle can take, effectively summing over all possible paths to describe the probabilistic behavior of particles at the quantum level.
Monte Carlo Method: The Monte Carlo Method is a computational technique used to simulate and approximate the behavior of complex systems through random sampling.
Quantum Monte Carlo Methods: Quantum Monte Carlo Methods are numerical techniques that use randomized sampling to simulate quantum systems and solve many-particle Schrödinger equations.
Many-Body Perturbation Theory: Many-Body Perturbation Theory is a mathematical framework used to approximate the behavior of interacting particles, such as electrons, by taking into account the effects of their mutual interactions.
Relativistic Quantum Chemistry: Relativistic Quantum Chemistry is a field that combines the principles of quantum mechanics and special relativity to accurately describe the behavior of electrons in heavy and fast-moving atomic nuclei.
Magnetic Circular Dichroism: Magnetic Circular Dichroism (MCD) refers to the differential absorption of left and right circularly polarized light by a material in the presence of a magnetic field, providing insights into the magnetic properties and electronic structure.
Vibrational Spectroscopy: Vibrational spectroscopy studies the interactions between matter and electromagnetic radiation to investigate the vibrational modes of molecules and their energy levels.
Electronic Structure Theory: Electronic structure theory is a branch of physics and quantum chemistry that investigates the behavior and properties of electrons in atoms, molecules, and solids using theoretical models and computational calculations.
Molecular Mechanics: Molecular mechanics is a computational method that approximates molecular behavior using classical mechanics principles to model the structure, energy, and dynamics of molecules.
Molecular Dynamics Simulation: Molecular Dynamics Simulation is a computational method that predicts and analyzes the movement and behavior of atoms and molecules in a system, allowing researchers to study the dynamics and properties of complex molecular systems.
Clustering Algorithms: Clustering algorithms in Physics and Quantum Chemistry involve grouping objects or data points based on their similarities to identify patterns or structures in a given dataset.
Quantum Chemical Topology.: Quantum Chemical Topology is the study of electron density distributions and related properties in molecular systems using concepts from quantum mechanics and topology.
- "...particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level."
- "These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties..."
- "Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics."
- "Chemists rely heavily on spectroscopy through which information regarding the quantization of energy on a molecular scale can be obtained."
- "Common methods are infra-red (IR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and scanning probe microscopy."
- "Quantum chemistry may be applied to the prediction and verification of spectroscopic data as well as other experimental data."
- "Many quantum chemistry studies are focused on the electronic ground state and excited states of individual atoms and molecules..."
- "...as well as the study of reaction pathways and transition states that occur during chemical reactions."
- "Typically, such studies assume the electronic wave function is adiabatically parameterized by the nuclear positions (i.e., the Born–Oppenheimer approximation)."
- "A wide variety of approaches are used, including semi-empirical methods, density functional theory, Hartree-Fock calculations, quantum Monte Carlo methods, and coupled cluster methods."
- "Understanding electronic structure and molecular dynamics through the development of computational solutions to the Schrödinger equation is a central goal of quantum chemistry."
- "Progress in the field depends on overcoming several challenges, including the need to increase the accuracy of the results for small molecular systems..."
- "...and to also increase the size of large molecules that can be realistically subjected to computation, which is limited by scaling considerations..."
- "...the computation time increases as a power of the number of atoms."
- "focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties..."
- "...intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties."
- "Quantum chemistry may be applied to the prediction and verification of spectroscopic data as well as other experimental data."
- "...the study of reaction pathways and transition states that occur during chemical reactions."
- "Understanding electronic structure and molecular dynamics through the development of computational solutions to the Schrödinger equation is a central goal of quantum chemistry."