|Author||Dai, D. ♦ Balasubramanian, K.|
|Source||United States Department of Energy Office of Scientific and Technical Information|
|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.|
|Learning Resource Type||Article|
|Publisher Place||United States|
|Journal||Journal of Chemical Physics|
National Digital Library of India (NDLI) is a virtual repository of learning resources which is not just a repository with search/browse facilities but provides a host of services for the learner community. It is sponsored and mentored by Ministry of Education, Government of India, through its National Mission on Education through Information and Communication Technology (NMEICT). Filtered and federated searching is employed to facilitate focused searching so that learners can find the right resource with least effort and in minimum time. NDLI provides user group-specific services such as Examination Preparatory for School and College students and job aspirants. Services for Researchers and general learners are also provided. NDLI is designed to hold content of any language and provides interface support for 10 most widely used Indian languages. It is built to provide support for all academic levels including researchers and life-long learners, all disciplines, all popular forms of access devices and differently-abled learners. It is designed to enable people to learn and prepare from best practices from all over the world and to facilitate researchers to perform inter-linked exploration from multiple sources. It is developed, operated and maintained from Indian Institute of Technology Kharagpur.
NDLI is a conglomeration of freely available or institutionally contributed or donated or publisher managed contents. Almost all these contents are hosted and accessed from respective sources. The responsibility for authenticity, relevance, completeness, accuracy, reliability and suitability of these contents rests with the respective organization and NDLI has no responsibility or liability for these. Every effort is made to keep the NDLI portal up and running smoothly unless there are some unavoidable technical issues.
Ministry of Education, through its National Mission on Education through Information and Communication Technology (NMEICT), has sponsored and funded the National Digital Library of India (NDLI) project.
For any issue or feedback, please write to email@example.com