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Ab‐initio calculation of resonance states of H 2 O
Author(s) -
Iwaki Hiroaki,
Noro Takeshi,
Ohno Kimio
Publication year - 1988
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560330609
Subject(s) - ab initio , resonance (particle physics) , atomic physics , dissociation (chemistry) , bond dissociation energy , chemistry , ab initio quantum chemistry methods , physics , molecule , organic chemistry
In a dissociation attachment experiment of water, three peaks were observed at 7,9, and 12 eV. The origin of the third peak has been believed to be 2 B 2 . However, the calculated energy of this state is 0.6 eV higher than the experimental value. This discrepancy is quite large compared with the case of the lower two peaks. In this study we propose new candidates for resonant states responsible for the third peak. The configurations considered are (3 a 1 ) −1 (3 pa 1 ) 2 , (3 a 1 ) −1 (3 pb 1 ) 2 , (3 a 1 ) −1 (3 pb 2 ) 2 , (3 a 1 ) −1 (3 pa 1 ) 1 (3 pb 1 ) 1 , (3 a 1 ) −1 (3 pb 2 ) 1 (3 pa 1 ) 1 , and (3 a 1 ) −1 (3 pb 2 ) 1 (3 pb 1 ) 1 which have the parent state (3 a 1 ) −1 (3 pa 1 ) 1 , (3 a 1 ) −1 (3 pb 1 ) 1 , or (3 a 1 ) −1 (3 pb 2 ) 1 . The energy levels arising from these configurations are calculated by a method of configuration interaction. A Few resonance states, which could be responsible for the third peak, are found. New decay process of these states are proposed.