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Ralph Gottfrid Pearson (January 12, 1919 – October 12, 2022) was an American physical inorganic chemist best known for the development of the concept of hard and soft acids and bases (HSAB). He received his Ph.D. in physical chemistry in 1943 from Northwestern University , and taught chemistry at Northwestern faculty from 1946 until 1976 ...
Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, such as a specific bond or lone pair on a specific atom. They can be used to relate molecular orbital calculations to simple bonding theories, and also to speed up post-Hartree–Fock electronic structure calculations by taking ...
An intermolecular force (IMF; also secondary force) is the force that mediates interaction between molecules, including the electromagnetic forces of attraction or repulsion which act between atoms and other types of neighbouring particles, e.g. atoms or ions.
By 1950, molecular orbitals were completely defined as eigenfunctions (wave functions) of the self-consistent field Hamiltonian and it was at this point that molecular orbital theory became fully rigorous and consistent. [14] This rigorous approach is known as the Hartree–Fock method for molecules although it had its origins in calculations ...
The second-order perturbation approach was employed by Pearson in 1975 to predict instabilities and distortions in molecular systems; [11] he called it "second-order JTE" (SOJTE). The first explanation of PJT origin of puckering distortion as due to the vibronic coupling to the excited state, was given for the N 3 H 3 2+ radical by Borden ...
The qualitative approach of MO analysis uses a molecular orbital diagram to visualize bonding interactions in a molecule. In this type of diagram, the molecular orbitals are represented by horizontal lines; the higher a line the higher the energy of the orbital, and degenerate orbitals are placed on the same level with a space between them.
Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to ...
When creating the molecular orbitals from the p orbitals, the three atomic orbitals split into three molecular orbitals, a singly degenerate σ and a doubly degenerate π orbital. Another property we can observe by examining molecular orbital diagrams is the magnetic property of diamagnetic or paramagnetic. If all the electrons are paired ...
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