通过化学空间直接预测分子动力学的人工智能

VSEPR Theory for Determination of Electron Pair Geometries

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

A chemical formula presents information about the proportions of atoms constituting a particular chemical compound or molecule, mainly using symbols of elements and numbers. At times other symbols, such as dashes, parentheses, brackets, commas, plus, and minus signs, are also used. A chemical formula can be one of three types – molecular, empirical, and structural.

A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...

Chemical bonding theories were pioneered by American chemist Gilbert N. Lewis. He developed a model called the Lewis model to explain the type and formation of different bonds. Chemical bonding is central to chemistry; it explains how atoms or ions bond together to form molecules. It explains why some bonds are strong and others are weak, or why one carbon bonds with two oxygens and not three; why water is H2O and not H4O. 

Molecular Orbital Energy Diagrams