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MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry. [1]
A diatomic molecular orbital diagram is used to understand the bonding of a diatomic molecule. MO diagrams can be used to deduce magnetic properties of a molecule and how they change with ionization. They also give insight to the bond order of the molecule, how many bonds are shared between the two atoms. [12]
DMol 3 permits geometry optimisation and saddle point search with and without geometry constraints, as well as calculation of a variety of derived properties of the electronic configuration. DMol 3 development started in the early eighties with B. Delley then associated with A.J. Freeman and D.E. Ellis at Northwestern University . [ 4 ]
The molecular term symbol is a shorthand expression of the angular momenta that characterize the electronic quantum states of a diatomic molecule, which are also eigenstates of the electronic molecular Hamiltonian. It is also convenient, and common, to represent a diatomic molecule as two-point masses connected by a massless spring.
Molecular symmetry in physics and chemistry describes the symmetry present in molecules and the classification of molecules according to their symmetry. Molecular symmetry is a fundamental concept in the application of Quantum Mechanics in physics and chemistry, for example it can be used to predict or explain many of a molecule's properties, such as its dipole moment and its allowed ...
Molecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths , bond angles , torsional angles and any other geometrical parameters that determine the position of each atom.
MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Diatomic Differential Overlap integral approximation.
Molecular orbitals are said to be degenerate if they have the same energy. For example, in the homonuclear diatomic molecules of the first ten elements, the molecular orbitals derived from the p x and the p y atomic orbitals result in two degenerate bonding orbitals (of low energy) and two degenerate antibonding orbitals (of high energy). [13]