Propargyl radical: an electron localization function study

Bonding in the C 3H 3 radical has been determined using the topological analysis of the electron localization function (ELF) calculated with various wavefunctions (HF, LSDA, MP2, CASSCF, QCISD, BLYP, B3LYP). Not only is ELF independent of quantum chemical approximation, but also produced topological...

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Bibliographic Details
Published inChemical physics letters Vol. 314; no. 5; pp. 534 - 542
Main Authors Krokidis, Xénophon, Moriarty, Nigel W., Lester, Jr, William A., Frenklach, Michael
Format Journal Article
LanguageEnglish
Published United States Elsevier B.V 10.12.1999
Subjects
BENDING
BONDING
ELECTRONS
MESONS
PROPARGYL RADICALS
RADICALS
TOPOLOGY
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Summary:Bonding in the C 3H 3 radical has been determined using the topological analysis of the electron localization function (ELF) calculated with various wavefunctions (HF, LSDA, MP2, CASSCF, QCISD, BLYP, B3LYP). Not only is ELF independent of quantum chemical approximation, but also produced topologically equivalent molecular partitions. The ELF partition of space into localization domains provides an objective characterization of bonding in C 3H 3, supporting a resonance description of almost equal contributions of propargyl and allenyl forms. Moreover, it explains the reported difference between the frequencies of the in-plane and out-of-plane bending modes (∠C (2)C (3)H (3)) arising from the topology of the C (2)C (3) bonding region.
Bibliography:LBNL-44166
USDOE Director, Office of Science. Office of Basic Energy Studies. Division of Chemical Sciences
DE-AC03-76SF00098
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(99)00880-5