COMPARATIVE STUDY OF EMPIRICAL INTERNUCLEAR POTENTIAL FUNCTIONS

Technical Report · Sat Jul 01 04:00:00 EDT 1961

OSTI ID:4837393

Steele, D; Lippincott, E R; Vanderslice, J T

A comparative study of empirical internuclear potential functions was carried out using the criterion that a function should reproduce the experimental potential curves as determined by the Rydberg-Klein-Rees method. An additional criterion used was that a function should predict acceptable relations between the spectroscopic constants, namely, the dissociation energy, D/sub e/, the vibrational frequency, w/sub e/, the equilibrium bond length, r/sub e/, the anharmonicity wex/sub e/, and the vibrational rotational coupling constant, alpha /sub e/. The empirical functions considered were the Hulbert-Hirschfelder, Linnett, Morse, Rosen-Morse, Poschl-Teller, FrostMusulin, Rydberg, Varshni, and Lippincott. The better functions were capable of reproducing the Ryberg- KleinRees experimental curves to an average error of 2 to 3% in bond dissociation energy. For r> r/sub e/, the corresponding average error was in the range of 1 to 2%. Functions which give acceptable agreement with the Rydberg-Klein-Rees curves usually give acceptable relations among the spectroscopic constants but notable exceptions were found with - the Hulburt-Hirschfelder and Varshni functions. The linnett and Hulburt-Hirschfelder functions had the disadvantage that they sometimes predict spurious maxima for states where none are known or expected to exist. The relative performance of the respective functions was in increasing order as listed. Indications were that no substantial improvement (errors of less than 1% in D/sub e/) can be made in predicting potential curves by proposing other empirical curves which have no theoretical or experimental foundations. The results further indicated that for r>> r relatively large errors can be made in predicting interaction energies from empirical functions. (auth)

• Research Organization: Maryland. Univ., College Park; Maryland. Univ., College Park. Inst. of Molecular Physics
• NSA Number: NSA-15-032716
• OSTI ID: 4837393
• Report Number(s): AROD-1607.10
• Country of Publication: Country unknown/Code not available
• Language: English

Related Subjects

ATOMS
BINDING ENERGY
COLLISIONS
COUPLING
EQUATIONS
ERRORS
NUCLEAR MODELS
NUCLEAR POTENTIAL
NUCLEAR THEORY
NUCLEI
PHYSICS
QUANTUM MECHANICS
ROTATION
RYDBERG-KLEIN-REES METHOD
SPECTROSCOPY
VIBRATIONS