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Cas scf/ci calculations on Si4 and Si4+

โœ Scribed by K. Balasubramanian

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
448 KB
Volume
135
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Complete active space multicontiguration SCF (CAS SCF) followed by configuration interaction (CI) calculations are carried out on Si+ A number of geometries (tetrahedral, rhombus, square, linear, etc.) are considered. These calculations predict that the ground state is iAs (Drs) with an equilibrium geometry of a rhombus. Our CAS SCF/CI results are in agreement with the MP4 calculations of Raghavachari on Si4. The vertical ionization potential of Si, is calculated to be 7.3 eV. ' Alfred P. Sloan fellow; Camille and Henry Dreyfus Teacher-Scholar. 'A,('& 1 'Ad'&) 'A,('&) 'A,( 'A, ) 'A,('&) 'A,('&) 'Ad%) 'A&h) 3&8(3W 'A,('&) 'A,('&) 'A,('&)

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