TY - JOUR
T1 - Solvation of metal atoms in quantum clusters
T2 - Structural and vibrational properties of Hg(H2)12 and Mg(H2)12
AU - Broude, Sharon
AU - Gerber, R. Benny
PY - 1996/8/16
Y1 - 1996/8/16
N2 - Diffusion quantum Monte Carlo (DQMC) simulations are used to study the vibrational ground state of the clusters Hg(H2)12 and Mg(H2)12. In these clusters, the metal atom is located inside, surrounded by a highly delocalized, liquid-like and, for Hg(H2)12, also nearly spherical envelope of hydrogens. However, the wavefunctions of the clusters exhibit traces of icosahedral behavior within the delocalized structure, related to the geometry of the corresponding classical systems. A simple model wavefunction is fitted, with excellent agreement to the numerical DQMC data. It provides a convenient interpretation of the vibrational ground state of these clusters.
AB - Diffusion quantum Monte Carlo (DQMC) simulations are used to study the vibrational ground state of the clusters Hg(H2)12 and Mg(H2)12. In these clusters, the metal atom is located inside, surrounded by a highly delocalized, liquid-like and, for Hg(H2)12, also nearly spherical envelope of hydrogens. However, the wavefunctions of the clusters exhibit traces of icosahedral behavior within the delocalized structure, related to the geometry of the corresponding classical systems. A simple model wavefunction is fitted, with excellent agreement to the numerical DQMC data. It provides a convenient interpretation of the vibrational ground state of these clusters.
UR - http://www.scopus.com/inward/record.url?scp=0030590166&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(96)00671-9
DO - 10.1016/0009-2614(96)00671-9
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AN - SCOPUS:0030590166
SN - 0009-2614
VL - 258
SP - 416
EP - 420
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -