TY - JOUR
T1 - The M6S8L6 clusters
T2 - an example in cluster and condensed phase chemistry
AU - Arratia-Pérez, Ramiro
N1 - Funding Information:
This work has been supported by FONDECYT (Grants 90/0800 and 92/0604). I wish to thank E. Roman and J.Y. Saillard for stimulating discussion. I also thank Mrs. L. Hernandez-Acevedo for code programming.
PY - 1993/10/15
Y1 - 1993/10/15
N2 - Dirac molecular orbital calculations (DSW-Xα) on the octahedral molecular cluster models M6S8L6 (MMo, W; and L=two-electron ligand σ donor) have been carried out. The calculated cluster valence density of states, valence bandwidth and calculated formal charge on each Mo atom, and calculated outer core spin-orbit parameters of the metal and S-facial atoms are in good accord with resolved XPS and UPS data of the molecular clusters Mo6S8(PEt3)6, W6S8(PEt3)6, and of the solid AMo6S8 (APb, Sn) superconducting ternary phases.
AB - Dirac molecular orbital calculations (DSW-Xα) on the octahedral molecular cluster models M6S8L6 (MMo, W; and L=two-electron ligand σ donor) have been carried out. The calculated cluster valence density of states, valence bandwidth and calculated formal charge on each Mo atom, and calculated outer core spin-orbit parameters of the metal and S-facial atoms are in good accord with resolved XPS and UPS data of the molecular clusters Mo6S8(PEt3)6, W6S8(PEt3)6, and of the solid AMo6S8 (APb, Sn) superconducting ternary phases.
UR - http://www.scopus.com/inward/record.url?scp=0000673567&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(93)89158-E
DO - 10.1016/0009-2614(93)89158-E
M3 - Article
AN - SCOPUS:0000673567
SN - 0009-2614
VL - 213
SP - 547
EP - 553
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -