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Computational chemistry can help predict values like activation energy from catalysis. The presence of the catalyst opens a different reaction pathway (shown in red) with lower activation energy. The final result and the overall thermodynamics are the same. Computational chemistry is a tool for analyzing catalytic systems without doing experiments.
The octet rule is a chemical rule of thumb that reflects the theory that main-group elements tend to bond in such a way that each atom has eight electrons in its valence shell, giving it the same electronic configuration as a noble gas. The rule is especially applicable to carbon, nitrogen, oxygen, and the halogens; although more generally the ...
Electron configuration. In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. [1] For example, the electron configuration of the neon atom is 1s2 2s2 2p6, meaning that the 1s, 2s, and 2p subshells are occupied by ...
The expression "shell model" is ambiguous in that it refers to two different items. It was previously used to describe the existence of nucleon shells according to an approach closer to what is now called mean field theory. Nowadays, it refers to a formalism analogous to the configuration interaction formalism used in quantum chemistry.
Stereochemistry, a subdiscipline of chemistry, involves the study of the relative spatial arrangement of atoms that form the structure of molecules and their manipulation. [1] The study of stereochemistry focuses on the relationships between stereoisomers, which by definition have the same molecular formula and sequence of bonded atoms ...
Chemical structure. A chemical structure of a molecule is a spatial arrangement of its atoms and their chemical bonds. Its determination includes a chemist 's specifying the molecular geometry and, when feasible and necessary, the electronic structure of the target molecule or other solid. Molecular geometry refers to the spatial arrangement of ...
Molecular configuration. The molecular configuration of a molecule is the permanent geometry that results from the spatial arrangement of its bonds. [1] The ability of the same set of atoms to form two or more molecules with different configurations is stereoisomerism. This is distinct from constitutional isomerism which arises from atoms being ...
A configuration state function (CSF), is a symmetry-adapted linear combination of Slater determinants. It is constructed to have the same quantum numbers as the wavefunction, , of the system being studied. In the method of configuration interaction, the wavefunction [1] can be expressed as a linear combination of CSFs, that is in the form.