GEOMETRIES AND VIBRATIONAL FREQUENCIES FOR CALCIUM AND STRONTIUM RADICAL SALTS OF H, F, CL, BR, I, OH, SH, CN, NC, CCH, NNN, NCO, NCS, NH2,CH3, OCH3, SCH3, HCOO, CH3COO, HCONH AND HCONCH3

Geometries and vibrational frequencies for the ground states of a vari ety of metal-ligand alkaline earth radical salts of calcium and stront ium are computed using the B3LYP density functional method with 6-31 + G* and DZVP basis sets. Ligands considered are both monodentate (H , F, Cl, Br, I, OH, SH, CN, NC, CCH, NNN, NCO, NCS, NH2, CH3, OCH3, SC H3) and bidentate (HCOO, CH3COO, HCONH, HCONCH3) species that have bee n studied in the gas phase. (C) 1998 Elsevier Science B.V. All rights reserved.