INTERACTION ENERGY OF AN ALKALI METAL WITH A RARE GAS

Journal Article · Thu Mar 15 04:00:00 EST 1962 · Journal of Chemical Physics (U.S.)

DOI:https://doi.org/10.1063/1.1732763· OSTI ID:4791063

Scheel, N; Griffing, V

A molecular orbital self-consistent field calculation is made for closed shell ions, LiHe+ and LiHe- as function of internuclear distance. The eigenfunctions obtained from these calculations were used to calculate the potential energy curves for the neutral Li--He. This system has some interesting properties. For example, these calculations suggest the probable quenching of certain excited states of an alkali metal when in close interaction with a rare- gas atom. All of the curves obtained are repulsive except for the LiHe+ curve which has a shallow minimum and follows an expected 1/r/sup 4/ attractive potential. Fair values are obtained for the ionization energies of the Li and He atoms and the electron afflnity of Li. These calculations indicate that open- shell systems with few electrons can be treated by making the simpler SCF calculation on a closely related closed-shell system and using the resulting eigenfunctions to calculate the energy of the closed shell system. (auth)

• Research Organization: Catholic Univ. of America, Washington, D.C.
• Sponsoring Organization: USDOE
• NSA Number: NSA-16-016353
• OSTI ID: 4791063
• Journal Information: Journal of Chemical Physics (U.S.), Journal Name: Journal of Chemical Physics (U.S.) Vol. Vol: 36; ISSN JCPSA
• Country of Publication: Country unknown/Code not available
• Language: English

Related Subjects

ALKALI METALS
ATOMS
BINDING ENERGY
CHEMISTRY
DIAGRAMS
EIGENFUNCTIONS
ELECTRIC POTENTIAL
ELECTRONS
ENERGY
ENERGY LEVELS
HEAT TREATMENTS
HELIUM
HYPERFINE STRUCTURE
INTERACTIONS
IONIZATION
LITHIUM
LITHIUM COMPOUNDS
MATHEMATICS
QUENCHING
RARE GASES