Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy. The central place in theoretical chemistry is occupied by the doctrine of the interconnection of the structure and properties of molecular systems. It uses mathematical and physical methods to explain the structures and dynamics of chemical systems and to correlate, understand, and predict their thermodynamic and kinetic properties. In the most general sense, it is explanation of chemical phenomena by methods of theoretical physics. In contrast to theoretical physics, in connection with the high complexity of chemical systems, theoretical chemistry, in addition to approximate mathematical methods, often uses semi-empirical and empirical methods.
Modern theoretical chemistry may be roughly divided into the study of chemical structure and the study of chemical dynamics. The former includes studies of: electronic structure, potential energy surfaces, and force fields; vibrational-rotational motion; equilibrium properties of condensed-phase systems and macro-molecules. Chemical dynamics includes: bimolecular kinetics and the collision theory of reactions and energy transfer; unimolecular rate theory and metastable states; condensed-phase and macromolecular aspects of dynamics.
The application of quantum mechanics or fundamental interactions to chemical and physico-chemical problems. Spectroscopic and magnetic properties are between the most frequently modelled.
The application of scientific computing to chemistry, involving approximation schemes such as Hartree–Fock, post-Hartree–Fock, density functional theory, semiempirical methods (such as PM3) or force field methods. Molecular shape is the most frequently predicted property. Computers can also predict vibrational spectra and vibronic coupling, but also acquire and Fourier transform Infra-red Data into frequency information. The comparison with predicted vibrations supports the predicted shape.
Application of classical mechanics for simulating the movement of the nuclei of an assembly of atoms and molecules. The rearrangement of molecules within an ensemble is controlled by Van der Waals forces and promoted by temperature.
Modeling of the intra- and inter-molecular interaction potential energy surfaces via potentials. The latter are usually parameterized from ab initio calculations.
Discussion and prediction of the molecular structure using mathematical methods without necessarily referring to quantum mechanics. Topology is a branch of mathematics that allows researchers to predict properties of flexible finite size bodies like clusters.
The study of the relationship between heat, work, and energy in chemical reactions and processes, with focus on entropy, enthalpy, and Gibbs free energy to understand reaction spontaneity and equilibrium.
The application of statistical mechanics to predict and explain thermodynamic properties of chemical systems, connecting molecular behavior with macroscopic properties.
Historically, the major field of application of theoretical chemistry has been in the following fields of research:
Atomic physics: The discipline dealing with electrons and atomic nuclei.
Molecular physics: The discipline of the electrons surrounding the molecular nuclei and of movement of the nuclei. This term usually refers to the study of molecules made of a few atoms in the gas phase. But some consider that molecular physics is also the study of bulk properties of chemicals in terms of molecules.
Physical chemistry and chemical physics: Chemistry investigated via physical methods like laser techniques, scanning tunneling microscope, etc. The formal distinction between both fields is that physical chemistry is a branch of chemistry while chemical physics is a branch of physics. In practice this distinction is quite vague.
Attila Szabo and Neil S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Dover Publications; New Ed edition (1996) ISBN0-486-69186-1, ISBN978-0-486-69186-2
Robert G. Parr and Weitao Yang, Density-Functional Theory of Atoms and Molecules, Oxford Science Publications; first published in 1989; ISBN0-19-504279-4, ISBN0-19-509276-7
D. J. Tannor, V. Kazakov and V. Orlov, Control of Photochemical Branching: Novel Procedures for Finding Optimal Pulses and Global Upper Bounds, in Time Dependent Quantum Molecular Dynamics, J. Broeckhove and L. Lathouwers, eds., 347-360 (Plenum, 1992)
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