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

H. Ågren; S. Svensson; U. I. Wahlgren

doi:10.1002/qua.560110212

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

H. Ågren^*
, S. Svensson
, U. I. Wahlgren

^*Corresponding author for this work

Uppsala University

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	317-324
Number of pages	8
Journal	International Journal of Quantum Chemistry
Volume	11
Issue number	2
DOIs	https://doi.org/10.1002/qua.560110212
State	Published - Feb 1977
Externally published	Yes

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title = "A basis set investigation for the oxygen 1s ionization potential in H2O",

abstract = "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.",

author = "H. {\AA}gren and S. Svensson and Wahlgren, \{U. I.\}",

year = "1977",

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AU - Ågren, H.

AU - Svensson, S.

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Y1 - 1977/2

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84987159667

U2 - 10.1002/qua.560110212

DO - 10.1002/qua.560110212

M3 - 文章

AN - SCOPUS:84987159667

SN - 0020-7608

VL - 11

SP - 317

EP - 324

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 2

ER -

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

Abstract

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