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In quantum chemistry, the quantum theory of atoms in molecules (QTAIM), sometimes referred to as atoms in molecules (AIM), is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function.
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 ...
Richard F. W. Bader FRSC FCIC (October 15, 1931 – January 15, 2012) was a Canadian quantum chemist, noted for his work on the Atoms in molecules theory. This theory attempts to establish a physical basis for many of the working concepts of chemistry, such as atoms in molecules and bonding, in terms of the topology of the electron density function in three-dimensional space. [1]
Study key step in demonstrating that molecules can be viable platform for quantum science
A molecular vibration is a periodic motion of the atoms of a molecule relative to each other, such that the center of mass of the molecule remains unchanged. The typical vibrational frequencies range from less than 10 13 Hz to approximately 10 14 Hz, corresponding to wavenumbers of approximately 300 to 3000 cm −1 and wavelengths of approximately 30 to 3 μm.
Molecular physics is concerned with atomic processes in molecules, but it is additionally concerned with effects due to the molecular structure. Additionally to the electronic excitation states which are known from atoms, molecules are able to rotate and to vibrate. These rotations and vibrations are quantized; there are discrete energy levels.
Quantum mechanics helps us understand chemistry, because it explains how atoms interact with each other and form molecules. Many remarkable phenomena can be explained using quantum mechanics, like superfluidity .
Determination of the fundamental unit of electric charge makes it possible to calculate the Avogadro constant (which is the number of atoms or molecules in one mole of any substance) and thereby to determine the atomic weight of the atoms of each element. Niels Bohr publishes his 1913 paper of the Bohr model of the atom. [16]