GEOMETRIES AND ENERGY SEPARATIONS OF THE ELECTRONIC STATES OF IN2P2

Authors
FENG PY BALASUBRAMANIAN K
Citation
Py. Feng et K. Balasubramanian, GEOMETRIES AND ENERGY SEPARATIONS OF THE ELECTRONIC STATES OF IN2P2, Chemical physics letters, 264(3-4), 1997, pp. 449-453
Citations number
30
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
264
Issue
3-4
Year of publication
1997
Pages
449 - 453
Database
ISI
SICI code
0009-2614(1997)264:3-4<449:GAESOT>2.0.ZU;2-4
Abstract
Geometries and energy separations of several electronic states of In2P 2 are computed using the relativistic complete active space multi-conf iguration self-consistent field followed by multi-reference singles doubles configuration interaction (MRSDCI) computations in conjunction with relativistic effective potentials that included over a million c onfigurations, The (1)A(g) ground state with an equilibrium structure of a rhombus and several low-lying excited states are found with the s ame geometries.