Relationship of the Frequency of the Symmetric Stretching Vibration of the Bond of Group II–IV Metal Ions with Water Molecules and Thermodynamic Functions of Aqua Ion Formation

• Published in: Journal of applied spectroscopy Vol. 88; no. 5; pp. 924 - 928
• Main Author: Mikhailov, G. P.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01-11-2021; Springer; Springer Nature B.V
• Subjects: Aluminum; Analysis; Analytical Chemistry; Atomic/Molecular Structure and Spectra; Calcium ions; Cobalt; Density functional theory; Density functionals; Functionals; Manganese; Mathematical analysis; Metal ions; Physics; Physics and Astronomy; Raman spectra; Raman spectroscopy; Stretching; Thermodynamics; Vibration; Water chemistry; thermodynamic functions; aqua ion; density functional theory; vibrational spectrum
• ISSN: 0021-9037; 1573-8647
• DOI: 10.1007/s10812-021-01260-x

Density functional theory in the M062x/6-311+G(d,p) approximation was used to calculate the optimal geometry and Raman spectra of group II–IV metal aqua ions [M(H
2
O)
6
]
n+
, where M
n+
= Na
+
, Be
2+
, Mg
2+
, Al
3+
, Ca
2+
, Sc
2+
, Ti
3+
, V
2+
, V
3+
, Cr
3+
, Mn
2+
, Fe
2+
, Fe
3+
, Co
2+
, Co
3+
, Ni
2+
, Cu
2+
, Zn
2+
, Ga
3+
, and Li+ (m = 4). Equations are proposed for correlation of the frequency of the symmetric stretching vibration of the bond of a metal ion with water molecules and the thermodynamic functions for the formation of the corresponding aqua ions.