TY - JOUR
T1 - Magnesium- and calcium-containing molecular dications
T2 - A high-level theoretical study
AU - Petrie, Simon
AU - Radom, Leo
PY - 1999
Y1 - 1999
N2 - High-level ab initio quantum chemical calculations, using the GAUSSIAN-2 (G2), G2(MP2), and G2(QCI) procedures, are reported for the species MX2+ (M = Mg and Ca; X = NH3, H2O, HF, PH3, H2S, HC1, CO, and N2). In most instances, these molecular dications are predicted to be thermodynamically stable with respect to the lowest energy dissociation products. For M(CO)2+, the two linear geometries MCO2+ and MOC2+ are both found to represent strongly bound equilibrium structures, with the MCO2+ isomer lying lower in energy. It is hoped that the present thermochemical data may aid in future experimental investigations of metal-containing dications.
AB - High-level ab initio quantum chemical calculations, using the GAUSSIAN-2 (G2), G2(MP2), and G2(QCI) procedures, are reported for the species MX2+ (M = Mg and Ca; X = NH3, H2O, HF, PH3, H2S, HC1, CO, and N2). In most instances, these molecular dications are predicted to be thermodynamically stable with respect to the lowest energy dissociation products. For M(CO)2+, the two linear geometries MCO2+ and MOC2+ are both found to represent strongly bound equilibrium structures, with the MCO2+ isomer lying lower in energy. It is hoped that the present thermochemical data may aid in future experimental investigations of metal-containing dications.
KW - Ab initio
KW - Calcium
KW - Dications
KW - Magnesium
UR - http://www.scopus.com/inward/record.url?scp=0001526423&partnerID=8YFLogxK
U2 - 10.1016/s1387-3806(99)00115-3
DO - 10.1016/s1387-3806(99)00115-3
M3 - Article
SN - 1387-3806
VL - 192
SP - 173
EP - 183
JO - International Journal of Mass Spectrometry
JF - International Journal of Mass Spectrometry
IS - 1-3
ER -