Neutral and cationic hof structures

Gernot Frenking; Wolfram Koch

doi:10.1016/0009-2614(84)85677-8

Neutral and cationic hof structures

Gernot Frenking, Wolfram Koch

Technical University of Berlin

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

4 Scopus citations

Abstract

Ab initio calculations have been performed for neutral and cationic HOF structures at the MP2/6-31G**//MP2/3-21G and MP2/6-31G**//6-31G** levels. In addition to HOF, two energetically high-lying structures HFO and FHO were located on the neutral energy hypersurface. The energy differences between these three isomers greatly reduced in the case of the ions.

Original language	English
Pages (from-to)	659-662
Number of pages	4
Journal	Chemical Physics Letters
Volume	105
Issue number	6
DOIs	https://doi.org/10.1016/0009-2614(84)85677-8
State	Published - 6 Apr 1984
Externally published	Yes

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title = "Neutral and cationic hof structures",

abstract = "Ab initio calculations have been performed for neutral and cationic HOF structures at the MP2/6-31G**//MP2/3-21G and MP2/6-31G**//6-31G** levels. In addition to HOF, two energetically high-lying structures HFO and FHO were located on the neutral energy hypersurface. The energy differences between these three isomers greatly reduced in the case of the ions.",

author = "Gernot Frenking and Wolfram Koch",

year = "1984",

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doi = "10.1016/0009-2614(84)85677-8",

language = "英语",

volume = "105",

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journal = "Chemical Physics Letters",

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publisher = "Elsevier B.V.",

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T1 - Neutral and cationic hof structures

AU - Frenking, Gernot

AU - Koch, Wolfram

PY - 1984/4/6

Y1 - 1984/4/6

N2 - Ab initio calculations have been performed for neutral and cationic HOF structures at the MP2/6-31G**//MP2/3-21G and MP2/6-31G**//6-31G** levels. In addition to HOF, two energetically high-lying structures HFO and FHO were located on the neutral energy hypersurface. The energy differences between these three isomers greatly reduced in the case of the ions.

AB - Ab initio calculations have been performed for neutral and cationic HOF structures at the MP2/6-31G**//MP2/3-21G and MP2/6-31G**//6-31G** levels. In addition to HOF, two energetically high-lying structures HFO and FHO were located on the neutral energy hypersurface. The energy differences between these three isomers greatly reduced in the case of the ions.

UR - http://www.scopus.com/inward/record.url?scp=0142132798&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(84)85677-8

DO - 10.1016/0009-2614(84)85677-8

M3 - 文章

AN - SCOPUS:0142132798

SN - 0009-2614

VL - 105

SP - 659

EP - 662

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 6

ER -

Neutral and cationic hof structures

Abstract

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