Circulant orbitals for atoms and molecules

Measuring orbitals and bonding in atoms, molecules, and solids

Effective atomic orbitals for fuzzy atoms.

The method of extracting effective atomic orbitals and effective minimal basis sets from molecular wave function characterizing the state of an atom in a molecule is developed in the framework of the "fuzzy" atoms. In all cases studied, there were as many effective orbitals that have considerable occupation numbers as orbitals in the classical minimal basis. That is considered to be of high con...

Limited Expansion Gaussian Lobe Orbitals in Ab Initio Studies of Atoms and Molecules

Atoms and Molecules

An atom is a system formed by a pack of electrically charged particles Q called nucleus and N identical particles of charge q − . Molecules are systems with several nuclei which may not necessarily be identical . In almost all matter, the nuclei are conglomerates of neutrons and protons and the N remaining particles are electrons. Other atomic systems will be described in the exotic atoms section.

Molecules, Atoms, and Nuclei