1.0 Atomic Orbitals Atoms are composed of a nucleus and electrons that surround the nucleus. The electrons tend to stay in specific locations around the atom called Atomic Orbitals. An Atomic Orbital may contain at most two electrons. 1.1 Types of Atomic Orbitals The Atomic Orbitals included in most chemical bonding are the s, p, and d type. Each Atom has only one s type orbital. An s orbital can bond in any direction. Each Atom has three p type orbitals (Px,Py,Pz). In 3-dimensional space one p orbital is parallel to each of the 3 axis: X,Y,Z. The direction that a p orbital will bond is determined by the axis it is parallel with. Each Atom has five d type orbitals Dxy, Dyz, Dxz, Dxx-yy, and Dzz (CHEMICAL numbers these a,b,c,d,e). 1.2 Atomic Orbital Hybrids The s, p, and d Atomic Orbitals can be combined to form a veriety of hybrids such as sp, dsp, sp2, etc. The number of hybrids formed matches the number of Atomic Orbitals that combined to form the hybrid. The directional characteristics taken by a hybrid are determined by the directional tendancies of the Atomic Orbitals that are combined. However, bonding atoms will tend to spread out evenly in 3 dimensional space. The hybrids formed are numbered with the symbols ' ` ^ ~ + : in CHEMICAL. CHEMICAL includes some special versions of the sp2 and sp3 hybrids to make ring structures easier to generate. The sp2_5 and the sp3_5 hybrids should be selected if a 5 atom ring is desired. The sp2 and sp3_6 hybrids should be selected if a six atom ring is desired. 2.0 Molecular Orbitals Atomic Orbitals from two atoms can combine to form Molecular Orbitals, the electrons shared (covalently) between the two Atoms. Molecular Orbitals replace the Atomic Orbitals. Molecular orbitals are either Bonding or Anti-Bonding. The Bonding Orbitals are lower energy and are more commonly used for bonding. Each Molecular Orbital can hold at most two electons. 2.1 Types of Molecular Orbitals There are only three types of Molecular orbitals: sigma, pi, and delta. Sigma orbitals are formed when the "ends" of Atomic Orbitals bond, and thus are free to rotate after bonding. Pi and delta Molecular Orbitals are by side by side bonding and thus are not free to rotate. (CHEMICAL Version 2.0 does not include delta bonds) 3.0 Bonding Atomic and Molecular orbitals have energy states associated with them. Bonding occures when a lower energy state occures by sharing electrons. No more than two electrons may occupy any orbital. When many possible bondings exist the lowest energy one will dominate and determine the 3 dimensional configuration. 3.1 Bonding Electrons Typically each atom donates an electron for bonding. Sometimes one atom will donate both electrons, this is called a Dative bond. Sometimes bonding can only occure by using the higher energy anti-bonding orbitals. 3.2 Bond Order The bond order is determined by the number of pairs of electrons in bonding orbitals minus the number of pairs of electrons in anti-bonding orbitals. The higher the bond order the stronger the bond. 4.0 Size of Atoms Atoms for higher numbered elements are generally larger. The size also varies with the type of hybrid and bonding. CHEMICAL has a built in table of atom sizes according to the orbital type and bond order. This information was taken from the Van Nostrand's Scientific Encyclopedia. 5.0 Ionic Bonding Some atoms have strong electrostatic charge and tend to bond to atoms of opposite charge by Ionic Bonding. CHEMICAL has a built in table of atoms with strong electrostatic charge to construct chemicals with Ionic Bonding. Negative ions are large because they hae gained an additional electron. Positive ions are small due to the loss of an electron. 6.0 Electronegativity The power of attraction that an atom shows for electrons is called electronegativity. Electronegativity is a measure of the attraction of an atom for electrons in its outer shell. The EGA colors in CHEMICAL are selected to correspond to the electronegativity: Red being low and blue being high.