DOI

The correlation calculation of the electronic structure of PbH is carried out with the generalized relativistic effective core potential (GRECP) and multireference single- and double-excitation configuration interaction (MRD-CI) methods. The 22-electron GRECP for Pb is used and the outer core 5s, 5p, and 5d pseudospinors are frozen using the level-shift technique, so only five external electrons of PbH are correlated. A new configuration selection scheme with respect to the relativistic multireference states is employed in the framework of the MRD-CI method. The [6, 4, 3, 2] correlation spin-orbit basis set is optimized in the coupled cluster calculations on the Pb atom using a recently proposed procedure, in which functions in the spin-orbital basis set are generated from calculations of different ionic states of the Pb atom and those functions are considered optimal that provide the stationary point for some energy functional. Spectroscopic constants for the two lowest-lying electronic states of PbH (2II1/2, 2II3/2) are found to be in good agreement with the experimental data.

Язык оригиналаанглийский
Страницы (с-по)687-690
Число страниц4
ЖурналInternational Journal of Quantum Chemistry
Том88
Номер выпуска5
DOI
СостояниеОпубликовано - 20 июн 2002
Опубликовано для внешнего пользованияДа

    Предметные области Scopus

  • Физическая и теоретическая химия

ID: 11882656