Electronic states of Y[sub [ital n]] ([ital n]=2--4)

Journal Article · Sat May 01 04:00:00 EDT 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.464753· OSTI ID:6609411

Dai, D; Balasubramanian, K ^[1]

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1. Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287-1604 (United States)

We compute the geometries and energy separations of several electronic states of Y[sub [ital n]] ([ital n]=2--4). The complete-active-space self-consistent-field (CASSCF) followed by multireference singles+doubles configuration interaction (MRSDCI) calculations which included up to 2.6 million configurations are made in this study. We find two nearly degenerate states, namely, [sup 3][ital T][sub 1] and [sup 1][ital A][sub 1] of tetrahedral geometry, as candidates for the ground state of Y[sub 4]. The Y--Y bond lengths are computed as 3.41 and 3.42 A for [sup 3][ital T][sub 1] and [sup 1][ital A][sub 1] states, respectively. The electronic states with the rhombus structures are found to be [ge]0.34 eV above the tetrahedral ground state for Y[sub 4]. We found two nearly degenerate electronic states with [ital D][sub 3][ital h] geometries as candidates for the ground state of Y[sub 3] ([sup 2][ital A][sup [double prime]][sub 2] and [sup 2][ital A][sup [prime]][sub 1]). Two electronic states of Y[sub 2], namely, [sup 5][Sigma][sub [ital u]][sup [minus]] and [sup 1][Sigma][sub [ital g]][sup +] (short [ital R]) are also studied.

• DOE Contract Number: FG02-86ER13558
• OSTI ID: 6609411
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 98:9; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

664500* -- Special Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC CLUSTERS
BOND LENGTHS
CONFIGURATION INTERACTION
DIMENSIONS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
GEOMETRY
GROUND STATES
LENGTH
MATHEMATICS
METALS
TRANSITION ELEMENTS
YTTRIUM