Theoretical determination of molecular structure and conformation. 17. On the existence of FH/sub 2//sup -/, OH/sub 3//sup -/, NH/sub 4//sup -/, and CH/sub 5//sup -/ in the gas phase

Journal Article · Thu Jan 02 04:00:00 EST 1986 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100273a010· OSTI ID:5827947

Cremer, D; Kraka, E

Ab initio calculations (HF/6-31G* and MP2/6-31++G**) carried out for FH/sub 2//sup -/, OH/sub 3//sup -/, NH/sub 4//sup -/, and CH/sub 5//sup -/ indicate that these ions are most stable in the form of AH/sub n/-solvated H/sup -/ ions. Theoretical binding energies (42, 26, 15, and 6 kcal/mol) decrease with decreasing polarity of the AH bond. Apart from CH/sub 5//sup -/, all H/sup -/ x AH/sub n/ complexes can rearrange via internal proton transfer to AH/sub n-1//sup -/ x H/sub 2/ complexes which are 2-15 kcal/mol less stable than the former. Investigation of the various dissociation channels of AH/sub n+1//sup -/ ions reveals that NH/sub 4//sup -/, OH/sub 3//sup -/, and FH/sub 2//sup -/ are sufficiently stable in the gas phase to be detected by mass spectrometry. 36 references, 5 figures, 7 tables.

• Research Organization: Universitaet Koeln, West Germany
• OSTI ID: 5827947
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 90:1; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AMMONIUM COMPOUNDS
ANIONS
BINDING ENERGY
CARBON COMPOUNDS
CHARGED PARTICLES
CHEMICAL REACTION KINETICS
DATA
ENERGY
FLUIDS
FLUORINE COMPOUNDS
GASES
HALOGEN COMPOUNDS
HARTREE-FOCK METHOD
HYDROGEN COMPOUNDS
HYDROGEN TRANSFER
INFORMATION
IONS
KINETICS
MOLECULAR STRUCTURE
NUMERICAL DATA
REACTION KINETICS
THEORETICAL DATA