AB initio estimation of solvation shifts in the vibrational spectra of gold thiocomplexes.

Autor:	Nemukhin, A., Togonidze, V., Kovba, V., Orlov, R.
Zdroj:	Journal of Structural Chemistry; May1998, Vol. 39 Issue 3, p372-375, 4p
Abstrakt:	Equilibrium geometrical configurations and harmonic vibration frequencies are determined by ab initio quantum chemical methods using the relativistic effective potential for gold in AuSH, Au(SH), Au(SH)(H2S), AuSH·(H2O)m, and Au(SH)·(H2O)4 molecular systems. Solvation shifts in the vibrational spectra of the gold thiocomplexes are estimated by comparing the data between anhydrous and aqueous complexes. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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