Lone-pair and core ionization potentials of planar ammonia and phosphine. The use of core and valence ionization potentials to quantify the bonding and antibonding character of molecular orbitals of compounds of nitrogen and phosphorus

Journal Article · Thu Aug 04 04:00:00 EDT 1983 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100239a024· OSTI ID:5560185

Eyermann, C J; Jolly, W L

For both ammonia and phosphine, the differences between the ionization potentials of the pyramidal and planar forms were calculated by an ab initio self-consistent field SCF method. The lone-pair ionization potential differences, IP(planar)-IP(pyramidal), are -1.0 and -2.3 eV for NH/sub 3/ and PH/sub 3/, respectively.The core binding energy shifts, E/sub B/(planar)-E/sub B/(pyramidal), are -0.3 and -0.4 eV for PH/sub 3/, respectively. By combining these data with appropriate experimental valence and core ionization potentials, it is possible to quantify the bonding or antibonding character of molecular orbitals of nitrogen and phosphorus compounds. The method is illustrated by using data for several nitrogen- and phosphorus-containing species. 4 tables.

• Research Organization: Lawrence Berkeley Lab., CA
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5560185
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 87:16; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
400301 -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
AMINES
AMMONIA
BINDING ENERGY
CALCULATION METHODS
DATA
ELECTRONIC STRUCTURE
ENERGY
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
IONIZATION POTENTIAL
MECHANICS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC PHOSPHORUS COMPOUNDS
PHOSPHINES
PHOSPHORUS COMPOUNDS
QUANTUM MECHANICS
THEORETICAL DATA
VALENCE