Unified description of chemical bonding in H2 isotopomers, including Ps2, μ2 and bi-excitons

Rolim, Flávia; Braga, J. P.; Mohallem, José R.

doi:10.1016/s0009-2614(00)01244-6

Cited by 22 publications

(13 citation statements)

References 24 publications

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“…The quantum structure of positronic molecules is more complex and deserves further theoretical developments beyond those of position-atom complexes. 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.…”

Section: Conclusion and Future Prospectsmentioning

confidence: 99%

“…One may just cite PsH [51,[81][82][83][84][85][86][87][88], Ps 2 O [74,89], and the recently observed Ps 2 system [71,[90][91][92][93][94][95][96][97] as typical examples. The latter is particularly interesting for a detailed analysis of its quantum structure because it has been very recently descried by Schrader as the most ''nonrigid'' (floppiest) possible molecule [98].…”

Section: Conclusion and Future Prospectsmentioning

confidence: 99%

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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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Section: Conclusion and Future Prospectsmentioning

confidence: 99%

Section: Conclusion and Future Prospectsmentioning

confidence: 99%

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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“…Some researchers have pointed a connection between non-adiabatic effects and a reduced mass variable with R [14], [15], [9], [16]. When we use an empirical average reduced mass defined as [18].…”

Section: Calculations With the Full Vb Basismentioning

confidence: 99%

Heteroisotopic molecular behavior: the valence-bond theory of the positronium hydride

Rolim¹,

Moreira²,

Mohallem³

2004

Braz. J. Phys.

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“…Fully different philosophy of treating the positron as a light pseudonucleus was used in the works of Stachowiak and Boroński [26] and Mohallem et al [27][28][29][30]. The idea of separation of the positronic motion from the electronic one appeared even earlier -the nonexistence of some bound positronic atoms has been shown within such approach [31].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of Positronic Atoms with Adiabatic Separation of Positronic Motion

Strasburger

Wołcyrz

2008

Acta Phys. Pol. A

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A modified adiabatic approximation, with the positron treated as a light nucleus and its charge included only partially in the electronic Hamiltonian, was applied to compute the energies and properties of bound states of lithium positride, positronic beryllium and positronic magnesium. The electronic Schrödinger equation was solved with the configuration interaction method. No bound state was obtained for lithium positride, while the dissociation energies of positronic beryllium and positronic magnesium were underestimated by 2.6 and 7 millihartrees, respectively. Consequences for the applicability of the adiabatic approximation to describe positronic systems are discussed.

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Unified description of chemical bonding in H2 isotopomers, including Ps2, μ2 and bi-excitons

Cited by 22 publications

References 24 publications

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

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

Heteroisotopic molecular behavior: the valence-bond theory of the positronium hydride

Theoretical Study of Positronic Atoms with Adiabatic Separation of Positronic Motion

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