The data bank RADEN is designed to accumulate published information
on radiative and energy parameters of the diatomic molecules as well as to
analyze it and recommend the more reliable values.
It can be used on IBM/PC compatible computers with VGA videocard working
under MS-DOS / Windows.
The bank consists of two parts: Reference-Information-System(RIS) and Recommended-Data-System(RDS), operating
under the control of an interactive program.
REFERENCE-INFORMATION-SYSTEM serves for compilation of experimental
research and ab initio calculations of radiative and energy parameters of
RIS is made up of two databases: information and
INFORMATION DATABASE includes the following information for molecular
states and transitions:
studied parameters (among the mentioned above),
form of the result presentation (plot, table, analytical),
methods and scopes of research,
Now these data are compiled for about 1700 electronic states and 1900
electronic transitions of approximately 350 diatomic molecules. The database
bibliography covers above 3000 publications since 1960 up to 1994. The
information database is supplemented steadily, as soon as the new
publications become available.
FACTUAL DATABASE lists the numeric results from the original
researches. Now it is evolved for several tens of molecular systems and
transitions. As supposed, it will be filled up gradually by request of
1. Request: The investigations of the transition characteristics
RECOMMENDED-DATA-SYSTEM serves to accumulate and calculate
recommended values of radiative and energy parameters of diatomic molecules.
The system accumulates:
transition dipole moments,
ab initio intra-molecular potentials,
molecular constants (Dunham coefficients)
The system calculates:
probabilities of vibronic and vibrational transitions (Einstein
oscillator strengths of vibronic and vibrational transitions,
The accumulated information is kept in the factual recommended
database. The calculations are performed by the application program
package connected with this database.
FACTUAL RECOMMENDED DATABASE contains now the ab initio and experimental
electronic transition moments for more than 250 systems belonging to more
than 100 diatomic molecules that were recommended by our experts as the most
reliable. Recommendations were carried out as the result of joint analysis
for the data on all radiative characteristics of the corresponding molecule
published up to 1993.
Spectroscopic constants (Dunham coefficients) were included into the factual
recommended database from the handbooks by K.P.Huber and G.Herzberg
"Molecular spectra and molecular structure. IV. Constants of diatomic
molecules" (1979) and "Thermodynamic properties of individual
substances" Moscow, Nauka, 1978-1980 (in Russian), or from the original
reports and reviews.
THE APPLICATION PROGRAM PACKAGE of the bank allows:
to construct empirical potentials: Morse, Duncham, Hulbert-Hirschfelder,
Perturbed-Morse-Oscillator, Ridberg-Klein-Rees (RKR);
to solve numerically the radial Schroedinger equation;
to evaluate overlap integrals between the vibrational wave functions
calculated above: Franck-Condon factors, R-centroids;
using the empirical or/and ab initio dependence of dipole moments or
transition dipole moments on the internuclear distance to calculate matrix
elements for vibrational or vibronic transitions and to evaluate oscillator
strengths, Einstein coefficients and radiative lifetimes.
Like the Reference-Information System, the Recommended-Data System operates
under the control of an interactive program, which uses a system of menus
to organize a user's request (the choice of a molecule and transition and
the specification of the range of quantum numbers), retrieves the information
required for calculations from the recommended factual data base, gives
necessary warnings e.g., on predissociation, on going beyond the
dissociation limit, etc.) and run programs for calculations.
1. Request: Review of the recommended spectroscopic constants for the