TY - JOUR
T1 - Ab initio calculations on small lithium clusters
AU - Rousseau, R.
AU - Marx, D.
PY - 1997
Y1 - 1997
N2 - We present a systematic study of the optimized geometries of several small closed-shell lithium clusters, as well as energy differences between isomers, using a variety of density functional and post-Hartree-Fock quantum chemical methods. Using different Gaussian basis sets we compare and contrast the results of the calculations for Li[Formula Presented], Li[Formula Presented], Li[Formula Presented], Li[Formula Presented], and Li[Formula Presented] including two and three isomers of the latter two clusters, respectively. On the basis of these results a few guidelines for economically but nevertheless reliably studying lithium clusters are proposed.
AB - We present a systematic study of the optimized geometries of several small closed-shell lithium clusters, as well as energy differences between isomers, using a variety of density functional and post-Hartree-Fock quantum chemical methods. Using different Gaussian basis sets we compare and contrast the results of the calculations for Li[Formula Presented], Li[Formula Presented], Li[Formula Presented], Li[Formula Presented], and Li[Formula Presented] including two and three isomers of the latter two clusters, respectively. On the basis of these results a few guidelines for economically but nevertheless reliably studying lithium clusters are proposed.
UR - http://www.scopus.com/inward/record.url?scp=0031189429&partnerID=8YFLogxK
U2 - 10.1103/PhysRevA.56.617
DO - 10.1103/PhysRevA.56.617
M3 - Article
AN - SCOPUS:0031189429
SN - 1050-2947
VL - 56
SP - 617
EP - 625
JO - Physical Review A - Atomic, Molecular, and Optical Physics
JF - Physical Review A - Atomic, Molecular, and Optical Physics
IS - 1
ER -
