AB initio estimation of solvation shifts in the vibrational spectra of gold thiocomplexes
| Autor: | V. M. Kovba, A. V. Nemukhin, R. Yu. Orlov, V. V. Togonidze |
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| Rok vydání: | 1998 |
| Předmět: |
Quantum chemical
Aqueous solution Solid-state physics Chemistry Ab initio Solvation Molecular systems Inorganic Chemistry Physics::Atomic and Molecular Clusters Materials Chemistry Anhydrous Physical chemistry Astrophysics::Earth and Planetary Astrophysics Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Astrophysics::Galaxy Astrophysics Vibrational spectra |
| Zdroj: | Journal of Structural Chemistry. 39:372-375 |
| ISSN: | 1573-8779 0022-4766 |
| DOI: | 10.1007/bf02873644 |
| Popis: | 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)2−, Au(SH)(H2S), AuSH·(H2O)m, and Au(SH)2−·(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. |
| Databáze: | OpenAIRE |
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