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The GAMESS (US) software also provides a comprehensive bonding analysis technique based on the Quasi-Atomic Orbital (QUAO) analysis proposed by professor Klaus Ruedenberg. The QUAO analysis provides a quasi-atomical perspective of bonding molecular orbitals in molecules. These are oriented orbitals which show the bonding direction.
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry.Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods.
Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape conformation, structure (equilibrium and transition state geometry), NMR, IR, Raman, and UV-visible spectra, molecular (and atomic) properties, reactivity, and selectivity.
The term atomic physics can be associated with nuclear power and nuclear weapons, due to the synonymous use of atomic and nuclear in standard English. Physicists distinguish between atomic physics—which deals with the atom as a system consisting of a nucleus and electrons—and nuclear physics , which studies nuclear reactions and special ...
Crystal structure is described in terms of the geometry of arrangement of particles in the unit cells. The unit cell is defined as the smallest repeating unit having the full symmetry of the crystal structure. [2]
A given atom has an atomic mass approximately equal (within 1%) to its mass number times the atomic mass unit (for example the mass of a nitrogen-14 is roughly 14 Da), but this number will not be exactly an integer except (by definition) in the case of carbon-12. [67] The heaviest stable atom is lead-208, [59] with a mass of 207.976 6521 Da. [68]
The prevailing model of atomic structure before Rutherford's experiments was devised by J. J. Thomson. [1]: 123 Thomson had discovered the electron through his work on cathode rays [2] and proposed that they existed within atoms, and an electric current is electrons hopping from one atom to an adjacent one in a series.
The fine structure energy corrections can be obtained by using perturbation theory.To perform this calculation one must add three corrective terms to the Hamiltonian: the leading order relativistic correction to the kinetic energy, the correction due to the spin–orbit coupling, and the Darwin term coming from the quantum fluctuating motion or zitterbewegung of the electron.