Ionization potentials of H/sub 2/O from valence bond and molecular orbital wave functions

Journal Article · Wed Apr 26 04:00:00 EST 1978 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00477a013· OSTI ID:6731884

Chipman, D M

A comparison is presented of the H/sub 2/O ionization potentials calculated from molecular orbital wave functions using Koopman's theorem with those calculated from valence bond wave functions using the extended Koopman's theorem. It is found that the two methods give closely comparable results for the main peaks in the photoelectron spectrum. In addition, the valence bond calculation predicts two additional weak, closely spaced, shake up states which may correspond to a previously unassigned feature near 48 eV in the experimental photoionization spectrum.

• Research Organization: Univ. of Notre Dame, IN
• OSTI ID: 6731884
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 100:9; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ATOMIC MODELS
FUNCTIONS
HYDROGEN COMPOUNDS
IONIZATION POTENTIAL
MATHEMATICAL MODELS
MOLECULES
OXYGEN COMPOUNDS
VALENCE
WATER
WAVE FUNCTIONS