Positronic Formaldehyde—the Configuration Interaction Study

Strasburger, Krzysztof

doi:10.1023/b:stuc.0000037897.77760.65

Cited by 50 publications

(53 citation statements)

References 18 publications

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“…However, there has been (under- standably) less progress in the more difficult area of positron binding to molecules [21][22][23]. In our view, a key challenge for both experimentalists and theorists is to find molecules for which positron-molecule binding energies can be predicted accurately and studied experimentally.…”

Section: Figurementioning

confidence: 97%

Positron attachment to molecules

Young

Surko

2009

Phys. Status Solidi (c)

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At incident positron energies below the threshold for positronium atom formation annihilation rates for molecules are much larger than those expected on the basis of simple two‐body collisions. We now understand that this phenomenon is due to positron attachment to molecules mediated by vibrational Feshbach resonances. This attachment enhances greatly the overlap of the positron and the molecular electron wave functions and hence increases the probability of annihilation. Annihilation spectra as a function of incident positron energy yield measurements positron‐molecule binding energies. Using this technique, to date, positron‐molecule binding energies for thirty molecules have been measured. This paper presents a brief review of our current understanding of this process, the significance of these results, and outstanding questions for future research. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Section: Figurementioning

confidence: 97%

Positron attachment to molecules

Young

Surko

2009

Phys. Status Solidi (c)

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“…In this regard, the attempts of Mohallem and Rolim to elucidate the quantum structure of the positronmolecule complexes by novel approaches must be appreciated [71][72][73][74]. On the other hand, recent calculations on the polyatomic positronic species like positron-urea and positron-acetone complexes [75][76][77], positronic formaldehyde and hydrogen cyanide [57, 78,79], as well as positronic 2-deoxyglucose [80] clearly reveal the need for high-level analysis of such complicated quantum structures. This is an area where the QTAIPM may yield valuable insights.…”

Section: Conclusion and Future Prospectsmentioning

confidence: 97%

The quantum theory of atoms in positronic molecules: A case study on diatomic species

Goli

Shahbazian

2010

Int J of Quantum Chemistry

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This article presents the first systematic study of a series of diatomic positronic species using the recently proposed regional approach: the quantum theory of atoms in positronic molecules (QTAIPM). This survey includes the LiH,e þ , NaH,e þ , LiF,e þ , NaF,e þ , BeO,e þ , MgO,e þ , CN À ,e þ , and OH À ,e þ species as typical examples. The computational algorithm of the whole analysis is communicated and reviewed in detail. The topological analysis of the joint density distribution reveals topological structures similar to those observed for the purely electronic systems; that is, each system decomposes into two quantum atoms. By considering some of the regional properties of these quantum atoms, it is demonstrated that the positron affects them seriously through two different mechanisms: direct and indirect contributions, the latter refers to electronic and geometric relaxations. The computational results clearly reveal the fact that the regional properties of the quantum atoms of positronic molecules are not deducible from their purely electronic counterparts; thus, an independent analysis is required for each positronic molecule. The positronic population is considered as a typical regional property showing that the attachment of a positron to a purely electronic system enhances the polarization of the electronic distribution. The concept of regional positron affinities is also introduced and discussed as a nonroutine application of the QTAIPM. The results of this article set the stage for further study on the quantum atoms of polyatomic positronic species.

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“…Strasburger [99] discussed the energetics of O-positronic formaldehyde, CH2OPs + . What about the C-positronic isomer, PsCHOH + ?…”

Section: Introductionmentioning

confidence: 99%

Interplay of thermochemistry and structural chemistry, the journal (volume 15, 2004) and the discipline

Stem

Liebman

2006

Struct Chem

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As practiced disciplines, structural chemistry, and thermochemistry need not necessarily be related. Yet such relationships, ranging from minor to very close, can help our overall understanding and detailed analyses of the species and methods under consideration. In the current study, these relations are made more evident from among the contents of the journal "Structural Chemistry" (Vol. 15) for the year 2004. The year's articles have been reviewed, giving to most of those appearing therein a thermochemical commentary, "spin" or "slant." A special emphasis is made on raising questions or noting possible future research topics that arise when looking at the relations noted earlier.

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Positronic Formaldehyde—the Configuration Interaction Study

Cited by 50 publications

References 18 publications

Positron attachment to molecules

Positron attachment to molecules

The quantum theory of atoms in positronic molecules: A case study on diatomic species

Interplay of thermochemistry and structural chemistry, the journal (volume 15, 2004) and the discipline

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