Ab initio estimation of solvation shifts in the vibrational spectra of gold thiocomplexes

被引：2

作者：

Nemukhin, AV ^{[1
]}

Togonidze, VV ^{[1
]}

Kovba, VM ^{[1
]}

Orlov, RY ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Moscow 117234, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 1998年 / 39卷 / 03期

关键词：

D O I：

10.1007/BF02873644

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Equilibrium geometrical configurations and harmonic vibration frequencies are determined by ab initio quantum chemical methods using the relativistic effective potential for gold ill 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.

引用

页码：372 / 375

页数：4

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