The properties of ion-water clusters. I. The protonated 21-water cluster.
The ab initio atom-centered density-matrix propagation approach and the multistate empirical valence bond method have been employed to study the structure, dynamics, and rovibrational spectrum of a hydrated proton in the "magic" 21 water cluster. In addition to the conclusion that the hydrated proton tends to reside on the surface of the cluster, with the lone pair on the protonated oxygen pointing "outwards," it is also found that dynamical effects play an important role in determining the vibrational properties of such clusters. This result is used to analyze and complement recent experimental and theoretical studies.
Iyengar
Srinivasan S
SS
Department of Chemistry and Department of Physics, Indiana University, 800 East Kirkwood Avenue, Bloomington, Indiana 47405, USA. iyengar@indiana.edu
Petersen
Matt K
MK
Day
Tyler J F
TJ
Burnham
Christian J
CJ
Teige
Virginia E
VE
Voth
Gregory A
GA
D000327:Adsorption; D000465:Algorithms; D001665:Binding Sites; D002627:Chemistry, Physical / Q000379:methods; D005583:Fourier Analysis; D006859:Hydrogen / Q000737:chemistry; D007477:Ions; D008962:Models, Theoretical; D008968:Molecular Conformation; D011522:Protons; D012984:Software; D013816:Thermodynamics; D013997:Time Factors; D014867:Water / Q000737:chemistry*
D007477:Ions; D011522:Protons; D014867:Water; D006859:Hydrogen