ELECTRONIC STATES OF GA2P2

Citation
Py. Feng et K. Balasubramanian, ELECTRONIC STATES OF GA2P2, Chemical physics letters, 258(3-4), 1996, pp. 387-392
Citations number
36
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
258
Issue
3-4
Year of publication
1996
Pages
387 - 392
Database
ISI
SICI code
0009-2614(1996)258:3-4<387:ESOG>2.0.ZU;2-6
Abstract
Geometries and energy separations of sixteen electronic states of the Ga2P2 cluster are computed using the complete active space multi-confi guration self-consistent field followed by multi-reference singles + d oubles configuration interaction (MRSDCI) computations that included o ver a million configurations. The ground state of Ga2P2 was found to b e a (1)A(g) state with an equilibrium structure of a rhombus. Low-lyin g (3)A(u), (1)A(u), and B-3(2g) excited states are also found with the same geometries. In addition, several other excited states are obtain ed.