Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum‐mechanical method
- 1 November 1993
- journal article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 14 (11) , 1326-1332
- https://doi.org/10.1002/jcc.540141109
Abstract
No abstract availableKeywords
This publication has 34 references indexed in Scilit:
- Transition structures for the interchange of hydrogen atoms within the water dimerThe Journal of Chemical Physics, 1990
- A quantitative molecular-orbital study of the structures and vibrational spectra of the hydrogen-bonded complexes H2O·NH3, H2CO·NH3and (H2O)n, n= 2–4Journal of the Chemical Society, Perkin Transactions 2, 1990
- AM1 studies on the potential energy surface for the proton transfer in protonated water clusters, H+(H2O)nJournal of Computational Chemistry, 1989
- An AM1 and ab initio molecular orbital study of water dimerThe Journal of Physical Chemistry, 1988
- Theoretical modelling of specific solvation effects upon carbonyl additionJournal of the American Chemical Society, 1987
- Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelJournal of the American Chemical Society, 1985
- A study of the formation of high molecular weight water cluster ions (m/e<59 000) in expansion of ionized gas mixturesThe Journal of Chemical Physics, 1982
- Interaction of massive water cluster ions with neutral gasesThe Journal of Physical Chemistry, 1982
- Mass spectrometry of ion-induced water clusters: an explanation of the infrared continuum absorptionApplied Optics, 1980
- Detection of Large Water Clusters by a Low rf Quadrupole Mass FilterReview of Scientific Instruments, 1973