Abstract: An improved method of evaluating molecular structures using relativistic integral equations. The method transforms Cartesian non-relativistic integrals into relativistic integrals using a two-step process. A first step transforms two indecises of the non-relativistic integral equations into a plurality of intermediate equations. A second step transforms the plurality of intermediate set of integrals into relativistic integral. The relativistic integrals are then used to evaluate the relativistic behavior of the molecular structure.

Abstract: A computer technique for providing a user-friendly environment which simplifies the construction of relativistic models of atoms and ions. A computer includes a data processing system, a visual display unit and a data entry device. An operating system, a text/graphic interactive user interface and a number of atomic structure programs reside in the data processing system. The atomic structure programs perform atomic computations to calculate and construct mathematical atomic models based on specific atomic data which is input by an operator and retrieved from a stored atomic data base. The text/graphic interactive user interface includes the following programs: SMARTPET (SMART PEriodic Table tool), ATOMGRAF (ATOMic GRAph(F)ics), RASPIE (Relativistic Atomic Structure Program Interactive Environment), and ATOMBAS (ATOMic data BASe). SMARTPET presents atomic data in familiar formats so that a user can select and identify the atom or ion to be investigated.