2016
DOI: 10.1016/j.cplett.2015.12.011
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Positronic molecule calculations using Monte Carlo configuration interaction

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Cited by 4 publications
(4 citation statements)
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“…In many circumstances it was found that for small systems much of the accuracy of the FCI result could be captured using a very small fraction of the FCI space. MCCI has been extended to multipole moments, higher‐order dipole properties up to the second hyperpolarizability, X‐ray emissions and positronic molecules where, again, results could get close to that of FCI for small molecules, but used much fewer configurations. MCCI can use configuration state functions (CSFs) to guarantee that the wavefunction is always a pure spin state.…”
Section: Introductionmentioning
confidence: 99%
“…In many circumstances it was found that for small systems much of the accuracy of the FCI result could be captured using a very small fraction of the FCI space. MCCI has been extended to multipole moments, higher‐order dipole properties up to the second hyperpolarizability, X‐ray emissions and positronic molecules where, again, results could get close to that of FCI for small molecules, but used much fewer configurations. MCCI can use configuration state functions (CSFs) to guarantee that the wavefunction is always a pure spin state.…”
Section: Introductionmentioning
confidence: 99%
“…Theoretical calculations have suggested that molecules can also bind Ps. Inorganic molecules such as PsOH (EA = 1.86 eV, PA = 5.43 eV 29 ), PsCN (EA = 3.86 eV, 30 PA = 5.30 eV 31 ), PsOCN (EA = 3.61 eV, 30 PA = 4.82 eV 31 ) and organic molecules such as PsCH 3 (EA = 0.08 eV, PA = 6.92 eV 32 ), HCOOPs (EA = 3.50 eV, PA = 4.78 eV 33 ), CH 3 COPs (EA = 1.58 eV, PA = 5.55 eV 33 ), meet the criterion EA[Y] + PA[Y − ] > 6.80 eV. However, to our knowledge, all research on Ps-molecule complexes has predicted PsBEs to be lower than PsBE[F].…”
Section: Introductionmentioning
confidence: 99%
“…Excellent results were obtained for the H 3 molecule. Finally, other applications of MCCI include calculations of higher‐order dipole properties, X‐ray emission and absorption energies, positronic systems, and the potential energy surfaces of transition metal dimers …”
Section: Introductionmentioning
confidence: 99%