Title of article :
Nuclear quantum effects on the stability of cationic neon clusters
Author/Authors :
Calvo، نويسنده , , F. and Naumkin، نويسنده , , F.Y. and Wales، نويسنده , , D.J.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Pages :
4
From page :
38
To page :
41
Abstract :
The stable structures of cationic neon clusters containing up to 57 atoms have been located using a diatomic-in-molecules potential energy surface and basin-hopping hierarchical optimization. The effects of vibrational delocalization were included either in the harmonic approximation, or by performing Langevin molecular dynamics simulations coupled to a quantum thermal bath at T = 0 . For most clusters, zero-point motion is sufficiently high to blur the picture of a single well-defined structure. However, structural diversity of the ground state wavefunction is found to be lower at sizes 14, 21, and 56, which correspond to special stabilities in experimental mass spectra.
Journal title :
Chemical Physics Letters
Serial Year :
2012
Journal title :
Chemical Physics Letters
Record number :
1933853
Link To Document :
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