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 50 条

[1] Ab initio calculation of conformation and vibrational spectrum for the pyrosulfate ion
Dyekjær, JD
Berg, RW
Johansen, H
JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (30): : 5826 - 5830
[2] Ab initio calculation of the rotational spectrum of methane vibrational ground state
Cassam-Chenai, P.
Lievin, J.
JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (17):
[3] On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum
Gabas, Fabio
Conte, Riccardo
Ceotto, Michele
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (06) : 2378 - 2388
[4] Ab initio calculation of the electronic absorption spectrum of liquid water
Martiniano, Hugo F. M. C.
Galamba, Nuno
Costa Cabral, Benedito J.
JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (16):
[5] Ab initio calculation of vibrational modes in semiconductors
Petzke, K
Schrepel, C
Scherz, U
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 1997, 201 : 317 - 322
[6] Ab initio spectrograms of the molecular vibrational spectrum
G. R. De Maré
Yu. N. Panchenko
A. V. Abramenkov
Russian Chemical Bulletin, 2003, 52 : 817 - 822
[7] Ab initio spectrograms of the molecular vibrational spectrum
De Maré, GR
Panchenko, YN
Abramenkov, AV
RUSSIAN CHEMICAL BULLETIN, 2003, 52 (04) : 817 - 822
[8] Vibrational spectrum of methoxy adsorbed on metal surfaces: ab initio calculations and experiments
Uvdal, P
MacKerell, AD
SURFACE SCIENCE, 1997, 393 (1-3) : 141 - 149
[9] Ab initio calculation of the ro-vibrational spectrum of H2F+
Kyuberis, Aleksandra A.
Lodi, Lorenzo
Zobov, Nikolai F.
Polyansky, Oleg L.
JOURNAL OF MOLECULAR SPECTROSCOPY, 2015, 316 : 38 - 44
[10] An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen sulfate
Pye, Cory C.
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020, 1176

← 1 2 3 4 5 →