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Molecular orbital studies of the spectral and structural properties of chlorosilylidyne, SiCl

✍ Scribed by R.K. Gosavi; O.P. Strausz

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 303 KB
Volume: 131
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80553-x

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✦ Synopsis

Si-Cl bond distances for the 2 2~ ground and low lying c4Z, x 2L: and %' 2A excited states of SiCl have been optimized at the SCF and CI level with 6-31G* basis set. O_ptimized bond distances are in good agreement with experimental values. Computed electronic excitation energies for the X ?H-i 2Z and % 2H-B"' 2A transitions compare well with the observed spectrum. The calculated harmonic vibrational frequency for the ground state, 525.2 cm-', alsoagrees with the experimental value 535.6 cm-'.

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