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Spatial structures and electronic excited states of small protonated helium clusters
Author(s) -
Baccarelli I.,
Gianturco F. A.,
Schneider F.
Publication year - 1999
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/(sici)1097-461x(1999)74:2<193::aid-qua15>3.0.co;2-o
Subject(s) - excited state , helium , protonation , chemistry , configuration interaction , atomic physics , ionic bonding , electronic structure , chromophore , excited electronic state , open shell , multireference configuration interaction , electron configuration , ion , computational chemistry , physics , photochemistry , organic chemistry
Multireference‐configuration interaction (MRD‐CI) calculations were carried out in detail to ascertain the spatial structures and the ground electronic states of (He) 3 H + and (He) 4 H + clusters, together with their lower‐lying excited electronic states. The existence of a structural chromophore in the form of the linear (HeHHe) + ionic species is clearly seen and its relationship with the computed structures where further helium atoms are added in the large clusters is discussed. Suggestions are made on the possible shell‐like buildup of the protonated clusters as the number of He atoms is increased. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 193–212, 1999