caa a22 4500 465818587 CHVBK 20180323112129.0 cr unu---uuuuu 170327e19900501xx s 000 0 eng 10.1007/BF01114679 doi (NATIONALLICENCE)springer-10.1007/BF01114679 Contracted well-tempered Gaussian basis sets in SCF calculations on the ground and excited electronic states of neutral and ionized diatomic molecules containing first-row atoms [Elektronische Daten] [M. Klobukowski, T. Dingle, S. Huzinaga] Summary: Calculations were done on ground and excited states of C2, C 2 + , C 2 − , N2, N 2 + , O2, O 2 + , O 2 − , CO, CO+, CO2+, and CO− using contracted well-tempered basis sets. The (14s 10p) basis sets were augmented with threed, one or twof, and oneg functions. Total energies, orbital energies, and spectroscopic constants were compared with the best available computational data. Springer-Verlags, 1990 Gaussian basis sets nationallicence SCF calculations nationallicence Diatomic molecules nationallicence Excited electronic states nationallicence Klobukowski M. Department of Chemistry, University of Alberta, T6G 2G2, Edmonton, Alberta, Canada aut Dingle T. Department of Chemistry, University of Alberta, T6G 2G2, Edmonton, Alberta, Canada aut Huzinaga S. Department of Chemistry, University of Alberta, T6G 2G2, Edmonton, Alberta, Canada aut Theoretica chimica acta Springer-Verlag 77/3(1990-05-01), 191-205 0040-5744 77:3<191 1990 77 214 https://doi.org/10.1007/BF01114679 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01114679 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Klobukowski M. Department of Chemistry, University of Alberta, T6G 2G2, Edmonton, Alberta, Canada aut NATIONALLICENCE 700 1- Dingle T. Department of Chemistry, University of Alberta, T6G 2G2, Edmonton, Alberta, Canada aut NATIONALLICENCE 700 1- Huzinaga S. Department of Chemistry, University of Alberta, T6G 2G2, Edmonton, Alberta, Canada aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 77/3(1990-05-01), 191-205 0040-5744 77:3<191 1990 77 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer