Title : Electronic structure investigation of the evanescent AtO(+) ion.

Pub. Date : 2014 May 28

PMID : 24618746






3 Functional Relationships(s)
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1 These wavefunction calculations indicate that the ground state for the AtO(+) and AtO(+)-H2O systems is the Omega = 0(+) component of the (3)Sigma(-) LS state, which is quite well separated (by 0.5 eV) from the Omega = 1 components of the same state and from the Omega = 2 state related to the (1)Delta LS state (by 1 eV). Water splicing factor-like protein Arabidopsis thaliana
2 These wavefunction calculations indicate that the ground state for the AtO(+) and AtO(+)-H2O systems is the Omega = 0(+) component of the (3)Sigma(-) LS state, which is quite well separated (by 0.5 eV) from the Omega = 1 components of the same state and from the Omega = 2 state related to the (1)Delta LS state (by 1 eV). Water splicing factor-like protein Arabidopsis thaliana
3 These results indicate the ingredients necessary for devising a DFA-based computational protocol applicable to the study of the properties of large AtO(+) clusters so that it may (at least) qualitatively reproduce reliable reference (SO-NEVPT2) calculations. Diphenylamine splicing factor-like protein Arabidopsis thaliana