DOI

Multireference single- and double-excitation configuration interaction (MRD-CI) calculations of transition energies for the Hg atom and spectroscopic constants for the HgH molecule are carried out with the generalized relativistic effective core potential (GRECP) method. A new selection criterium for the reference configurations is discussed. The calculated spectroscopic constants are compared with experimental data and results of calculations of other groups. Improvement of accuracy is mainly observed for bond lengths from the GRECP/MRD-CI calculations (without applying the T = 0 correction) with respect to the results of other groups. Analysis of the quality of the approximations employed is carried out.

Язык оригиналаанглийский
Страницы (с-по)681-686
Число страниц6
ЖурналInternational Journal of Quantum Chemistry
Том88
Номер выпуска5
DOI
СостояниеОпубликовано - 20 июн 2002
Опубликовано для внешнего пользованияДа

    Предметные области Scopus

  • Атомная и молекулярная физика и оптика
  • Физика конденсатов
  • Физическая и теоретическая химия

ID: 11882436