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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Published in | Chemical physics letters Vol. 314; no. 5; pp. 534 - 542 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
United States
Elsevier B.V
10.12.1999
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Subjects | |
Online Access | Get full text |
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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. |
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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 |