Spectroscopic Constants and Potential Energy Curves of PbI

✍ Scribed by M. Benavidesgarcia; K. Balasubramanian

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 383 KB
• Volume: 161
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1006/jmsp.1993.1257

✦ Synopsis

The spectroscopic constants and potential energy curves of the (\mathrm{PbI}) diatomic were computed using complete active space SCF (CASSCF) followed by first-order (\mathrm{Cl}) ( (\mathrm{FOCl}) ) and second-order (\mathrm{CI}) (SOCI) calculations which included 607000 configurations. Spin-orbit coupling was studied using the relativistic (\mathrm{CI}) ( (\mathrm{RCI}) ) method. The spectroscopic properties of the ({ }^{2} \Pi_{1 / 2}) state are (R_{\mathrm{e}}=) (2.885 \AA, \omega_{\mathrm{e}}=153 \mathrm{~cm}^{-1}), and (D_{\mathrm{e}}=2.54(\mathrm{eV})), while for the ({ }^{2} \Pi_{3 / 2}) state the corresponding values are (R_{\mathrm{e}}=2.859 \AA, \omega_{\mathrm{e}}=162 \mathrm{~cm}^{-1}), and (T_{\mathrm{e}}=8255 \mathrm{~cm}^{-1}). Our computed constants are in good agreement with experiment for the observed states. We also computed the properties and curves for several excited states which are yet to be observed. (c) 1993 Academic Press. Inc.