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 |
| |
| Authors: | M Klobukowski T W Dingle S Huzinaga |
| |
| Institution: | (1) Department of Chemistry, University of Alberta, T6G 2G2 Edmonton, Alberta, Canada |
| |
| Abstract: | 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. |
| |
| Keywords: | Gaussian basis sets SCF calculations Diatomic molecules Excited electronic states |
| 本文献已被 SpringerLink 等数据库收录！ |
|
