Theoretical thermochemistry. 4. Ionization energies and proton affinities of AH/sub n/ species (A = Li to B and Na to Al); geometries and enthalpies of formation of their cations

Journal Article · Thu Feb 25 00:00:00 EST 1988 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100315a007· OSTI ID:5023319

Curtiss, L A; Pople, J A

Ab initio molecular orbital theory (Moeller-Plesset theory to fourth order and a series of extended basis sets) is used to compute energies of AH/sub n//sup +/ monocations, A = Li to B and Na to Al. In combination with previously published results on the neutral species, these data are used to obtain ionization potentials, proton affinities, and enthalpies of formation. Structural predictions for these cations are also discussed.

• Research Organization: Argonne National Laboratory (ANL), Argonne, IL (United States)
• DOE Contract Number: W-31-109-ENG-38
• OSTI ID: 5023319
• Journal Information: J. Phys. Chem.; (United States), Vol. 92:4
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALUMINIUM HYDRIDES
AFFINITY
FORMATION HEAT
IONIZATION
MOLECULAR STRUCTURE
STRUCTURAL CHEMICAL ANALYSIS
BERYLLIUM HYDRIDES
BORON HYDRIDES
LITHIUM HYDRIDES
MAGNESIUM HYDRIDES
SODIUM HYDRIDES
BOND ANGLE
BOND LENGTHS
CATIONS
MOLECULAR ORBITAL METHOD
THEORETICAL DATA
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
ALUMINIUM COMPOUNDS
BERYLLIUM COMPOUNDS
BORON COMPOUNDS
CHARGED PARTICLES
DATA
DIMENSIONS
ENTHALPY
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
IONS
LENGTH
LITHIUM COMPOUNDS
MAGNESIUM COMPOUNDS
NUMERICAL DATA
PHYSICAL PROPERTIES
REACTION HEAT
SODIUM COMPOUNDS
THERMODYNAMIC PROPERTIES
400201* - Chemical & Physicochemical Properties