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Theoretical determinations of ionization potentials of 2-amino-1-phenylethanol

✍ Scribed by Jin-feng Lu; Zhang-yu Yu


Book ID
113555398
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
438 KB
Volume
525-526
Category
Article
ISSN
0009-2614

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Theoretical determination of the ionizat
✍ S. Corvilain-Berger; G. Verhaegen πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 691 KB

Large-basis-set calculations of near Hartree-Fock accuracy were performed on CO'(lo-hole \*C") and CO\*(2a-hole, \*xc); correlation energies for these systems and for CO were calculated using an atoms-in-molecule approach, relativistic energies and vibrational structure corrections were also conside