Calculations of potential energy curves for the ground states of NaH/sup +/ and KH/sup +/ and II states of NaH and KH

Journal Article · Thu May 03 04:00:00 EDT 1979 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100472a023· OSTI ID:6307974

Melius, C F; Numrich, R W; Truhlar, D G

Calculations of diatomic potential energy curves calculated by using two different kinds of effective core potentials are presented. The curves studied are the ground states of NaH/sup +/ and KH/sup +/ and the lowest /sup 3/II and /sup 1/II states of NaH and KH. The two methods yield qualitatively similar but quantitatively different results. The best values calculated for the potential well depths and positions for NaH/sup +/ and KH/sup +/ are 0.06 and 0.02 eV and 5.1a/sub 0/ and 6.5a/sub 0/, respectively. Both methods predict that the potential curves of the II states of the neutrals are qualitatively similar to the potential curves of the ground states of the ions.

• Research Organization: Sandia Labs., Livermore, CA
• OSTI ID: 6307974
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 83:9; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

08 HYDROGEN
080800* -- Hydrogen-- Properties & Composition
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
ALKALI METAL COMPOUNDS
DATA
DATA FORMS
ENERGY
ENERGY LEVELS
EXCITED STATES
EXPERIMENTAL DATA
GROUND STATES
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
ISOLATED VALUES
NUMERICAL DATA
POTASSIUM COMPOUNDS
POTASSIUM HYDRIDES
POTENTIAL ENERGY
SODIUM COMPOUNDS
SODIUM HYDRIDES