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Author Dai, D. ♦ Balasubramanian, K.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword ATOMIC AND MOLECULAR PHYSICS ♦ YTTRIUM ♦ ELECTRONIC STRUCTURE ♦ GEOMETRY ♦ ATOMIC CLUSTERS ♦ BOND LENGTHS ♦ CONFIGURATION INTERACTION ♦ GROUND STATES ♦ DIMENSIONS ♦ ELEMENTS ♦ ENERGY LEVELS ♦ LENGTH ♦ MATHEMATICS ♦ METALS ♦ TRANSITION ELEMENTS 664500* -- Special Atoms & Molecules-- (1992-)
Abstract 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.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1993-05-01
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 98
Issue Number 9


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