Ab initio calculation of the effect of metal ions on the vibrational spectrum of water

被引：0

作者：

Michels, MR

Enright, TG

Tomney, MR

Pye, CC ^{[1
]}

Rudolph, WW

机构：

[1] St Marys Univ, Dept Chem, Halifax, NS B3H 3C3, Canada

[2] Tech Univ Dresden, Fak Med, Inst Virol MTZ, D-01307 Dresden, Germany

来源：

CANADIAN JOURNAL OF ANALYTICAL SCIENCES AND SPECTROSCOPY | 2003年 / 48卷 / 01期

关键词：

water; vibrational spectrum; metal ions; hydrogen bonding; ab initio; ONIOM;

D O I：

暂无

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

A number of small water clusters were calculated and their predicted infrared and Raman (both polarized and depolarized) spectra compared with bulk water and with recent cluster results in the gas phase. The frequencies of hexaaquametal ions (both with and without a second hydration sphere) were compared with each other and with water trimer, and trends were examined and rationalized. An investigation of aquamagnesium(II) was carried out using some new features (analytic second derivatives with effective core potentials, ONIOM calculations), as implemented in Gaussian 98.

引用

页码：64 / 76

页数：13

共 40 条

[1]

[Anonymous], ADV INFRARED RAMAN S

[2] Structures and spectroscopy of hexaaquametal(III) ions [J].