The molecular structure of H3O+ by the ab initio SCF method and with inclusion of correlation energy

H. Lischka; V. Dyczmons

doi:10.1016/0009-2614(73)80242-8

The molecular structure of H₃O⁺ by the ab initio SCF method and with inclusion of correlation energy

H. Lischka, V. Dyczmons

Chemistry and Biochemistry

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Abstract

Ab initio SCF and IEPA PNO correlation energy calculations with large gaussian basis sets are reported for H₃O⁺. The equilibrium geometry is pyramidal both from SCF and IEPA PNO calculations. The inversion barrier is increased considerably by the inclusion of electron correlation.

Original language	English
Pages (from-to)	167-172
Number of pages	6
Journal	Chemical Physics Letters
Volume	23
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(73)80242-8
State	Published - Nov 15 1973

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title = "The molecular structure of H3O+ by the ab initio SCF method and with inclusion of correlation energy",

abstract = "Ab initio SCF and IEPA PNO correlation energy calculations with large gaussian basis sets are reported for H3O+. The equilibrium geometry is pyramidal both from SCF and IEPA PNO calculations. The inversion barrier is increased considerably by the inclusion of electron correlation.",

author = "H. Lischka and V. Dyczmons",

note = "Funding Information: The authors{\textquoteright}arei ndebted to ProfessorD r. W. Kutzelnigg and his groqfor permanenti nterest in this work and for numerouss timulating discussions. For the SCF and EPA caldulationsp rogramsd eveloped in this grou@( mainly by Dr. R. Ahirichs) were employed. One of us (H.L.) wishest o acknowledgea re-searchf ellowship grantedb y the Alexander von Humboldt Stiftung. This work was supportedb y the “Deutsche Forschungsgemeinschafta” nd the “Fends der Chemie”.",

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doi = "10.1016/0009-2614(73)80242-8",

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T1 - The molecular structure of H3O+ by the ab initio SCF method and with inclusion of correlation energy

AU - Lischka, H.

AU - Dyczmons, V.

N1 - Funding Information: The authors’arei ndebted to ProfessorD r. W. Kutzelnigg and his groqfor permanenti nterest in this work and for numerouss timulating discussions. For the SCF and EPA caldulationsp rogramsd eveloped in this grou@( mainly by Dr. R. Ahirichs) were employed. One of us (H.L.) wishest o acknowledgea re-searchf ellowship grantedb y the Alexander von Humboldt Stiftung. This work was supportedb y the “Deutsche Forschungsgemeinschafta” nd the “Fends der Chemie”.

PY - 1973/11/15

Y1 - 1973/11/15

N2 - Ab initio SCF and IEPA PNO correlation energy calculations with large gaussian basis sets are reported for H3O+. The equilibrium geometry is pyramidal both from SCF and IEPA PNO calculations. The inversion barrier is increased considerably by the inclusion of electron correlation.

AB - Ab initio SCF and IEPA PNO correlation energy calculations with large gaussian basis sets are reported for H3O+. The equilibrium geometry is pyramidal both from SCF and IEPA PNO calculations. The inversion barrier is increased considerably by the inclusion of electron correlation.

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U2 - 10.1016/0009-2614(73)80242-8

DO - 10.1016/0009-2614(73)80242-8

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AN - SCOPUS:0002460460

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SP - 167

EP - 172

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2

ER -

The molecular structure of H₃O⁺ by the ab initio SCF method and with inclusion of correlation energy

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