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31 relations: Academic Press, Adiabatic process, Adiabatic theorem, Avoided crossing, Benzene, Born–Huang approximation, Born–Oppenheimer approximation, Christopher Longuet-Higgins, COLUMBUS, Configuration state function, Conical intersection, Density functional theory, Diabatic, Empirical research, Excited state, Geometric phase, Maria Goeppert-Mayer, Molecular mechanics, Molecular orbital, Molecule, MOLPRO, Multi-configurational self-consistent field, Multireference configuration interaction, Numerical differentiation, Potential energy surface, Quantum chemistry, Quenching (fluorescence), Slater determinant, Spectroscopy, Theoretical chemistry, Wave function.
Academic Press
Academic Press is an academic book publisher.
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Adiabatic process
In thermodynamics, an adiabatic process is one that occurs without transfer of heat or matter between a thermodynamic system and its surroundings.
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Adiabatic theorem
The adiabatic theorem is a concept in quantum mechanics.
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Avoided crossing
In quantum physics and quantum chemistry, an avoided crossing (sometimes called intended crossing, non-crossing or anticrossing) is the phenomenon where two eigenvalues of an Hermitian matrix representing a quantum observable and depending on N continuous real parameters cannot become equal in value ("cross") except on a manifold of N-2 dimensions.
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Benzene
Benzene is an important organic chemical compound with the chemical formula C6H6.
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Born–Huang approximation
The Born–Huang approximation (named after Max Born and Huang Kun) is an approximation closely related to the Born–Oppenheimer approximation.
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Born–Oppenheimer approximation
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the assumption that the motion of atomic nuclei and electrons in a molecule can be separated.
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Christopher Longuet-Higgins
Hugh Christopher Longuet-Higgins (April 11, 1923 – March 27, 2004) was both a theoretical chemist and a cognitive scientist.
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COLUMBUS
COLUMBUS is a computational chemistry software suite for calculating ab initio molecular electronic structures, designed as a collection of individual programs communicating through files.
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Configuration state function
In quantum chemistry, a configuration state function (CSF), is a symmetry-adapted linear combination of Slater determinants.
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Conical intersection
In quantum chemistry, a conical intersection of two or more potential energy surfaces is the set of molecular geometry points where the potential energy surfaces are degenerate (intersect) and the non-adiabatic couplings between these states are non-vanishing.
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Density functional theory
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.
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Diabatic
In quantum chemistry, the potential energy surfaces are obtained within the adiabatic or Born–Oppenheimer approximation.
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Empirical research
Empirical research is research using empirical evidence.
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Excited state
In quantum mechanics, an excited state of a system (such as an atom, molecule or nucleus) is any quantum state of the system that has a higher energy than the ground state (that is, more energy than the absolute minimum).
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Geometric phase
In classical and quantum mechanics, the geometric phase, Pancharatnam–Berry phase (named after S. Pancharatnam and Sir Michael Berry), Pancharatnam phase or most commonly Berry phase, is a phase difference acquired over the course of a cycle, when a system is subjected to cyclic adiabatic processes, which results from the geometrical properties of the parameter space of the Hamiltonian.
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Maria Goeppert-Mayer
Maria Goeppert Mayer (June 28, 1906 – February 20, 1972) was a German-born American theoretical physicist, and Nobel laureate in Physics for proposing the nuclear shell model of the atomic nucleus.
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Molecular mechanics
Molecular mechanics uses classical mechanics to model molecular systems.
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Molecular orbital
In chemistry, a molecular orbital (MO) is a mathematical function describing the wave-like behavior of an electron in a molecule.
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Molecule
A molecule is an electrically neutral group of two or more atoms held together by chemical bonds.
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MOLPRO
MOLPRO is a software package used for accurate ab initio quantum chemistry calculations.
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Multi-configurational self-consistent field
Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond breaking situations).
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Multireference configuration interaction
In quantum chemistry, the multireference configuration interaction (MRCI) method consists of a configuration interaction expansion of the eigenstates of the electronic molecular Hamiltonian in a set of Slater determinants which correspond to excitations of the ground state electronic configuration but also of some excited states.
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Numerical differentiation
In numerical analysis, numerical differentiation describes algorithms for estimating the derivative of a mathematical function or function subroutine using values of the function and perhaps other knowledge about the function.
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Potential energy surface
A potential energy surface (PES) describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms.
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Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems.
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Quenching (fluorescence)
Quenching refers to any process which decreases the fluorescence intensity of a given substance.
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Slater determinant
In quantum mechanics, a Slater determinant is an expression that describes the wave function of a multi-fermionic system that satisfies anti-symmetry requirements, and consequently the Pauli principle, by changing sign upon exchange of two electrons (or other fermions).
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Spectroscopy
Spectroscopy is the study of the interaction between matter and electromagnetic radiation.
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Theoretical chemistry
Theoretical chemistry is a branch of chemistry, which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry, for example, the concept of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, molecule activation etc.
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Wave function
A wave function in quantum physics is a mathematical description of the quantum state of an isolated quantum system.
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References
[1] https://en.wikipedia.org/wiki/Vibronic_coupling
