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The Calculation of Electric Field Gradients from Ab Initio Wave Functions: 1,5-C2B3H5, 1,6-C2B4H6 and 1,2-C2B4H6.
Interim technical rept. no. 4, Sep 73-Aug 74,
CALIFORNIA UNIV BERKELEY DEPT OF CHEMISTRY
Pagination or Media Count:
Ab initio wave functions for 1,5-C2B3H5, 1,6-C2B4H6, and 1,2-C2B4H6 have been calculated using both STO-3G and 4-31 basis sets. The components of the electric field gradient tensor at the boron nuclei have been calculated from these wave functions. The current calculations are also compared with previous calculations done with different basis sets than those used here.
APPROVED FOR PUBLIC RELEASE