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Volumn 70, Issue 3, 1998, Pages 491-501

Full variational molecular orbital method: Application to the positron-molecule complexes

Author keywords

Full variational molecular orbital method; Nuclear wave function; Orbital relaxation; Positron affinity; Positron molecule complex

Indexed keywords


EID: 0001017631     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1998)70:3<491::AID-QUA5>3.0.CO;2-P     Document Type: Article
Times cited : (91)

References (34)
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    • This basis set is based on the conventional 6-31G, and added diffuse and polarization functions, which exponents in oxygen atom are 0.0845, 0.0300, and 0.0100 for s and p orbitals and 0.8000, 0.2600, and 0.0800 for d, and those in hydrogen atom 0.0360, 0.0100 for s orbitals and 0.3600, 0.1000 for p orbitals. Using the PA value, the calculated binding energy is given as 0.36 eV (1.83 eV (electron affinity of OH) + 5.33 eV (PA) - 6.80 eV (formation energy Ps)).
    • This basis set is based on the conventional 6-31G, and added diffuse and polarization functions, which exponents in oxygen atom are 0.0845, 0.0300, and 0.0100 for s and p orbitals and 0.8000, 0.2600, and 0.0800 for d, and those in hydrogen atom 0.0360, 0.0100 for s orbitals and 0.3600, 0.1000 for p orbitals. Using the PA value, the calculated binding energy is given as 0.36 eV (1.83 eV (electron affinity of OH) + 5.33 eV (PA) - 6.80 eV (formation energy Ps)).


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