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A basis set investigation for the oxygen 1s ionization potential in H2O (1977)

Ågren, H. ; Svensson, S. ; Wahlgren, U. I.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 11 (1977), S. 317-324

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The basis set dependency of the core ionization potential of water was investigated for atomic optimized Cartesian Gaussian basis sets. Basis set parameters optimized for oxygen yielded better IP's than basis set parameters optimized for fluorine. Not much was gained by using different parameters for the ground state and for the 1s hole state.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560110212

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