Band
Title
1749.5 cm-1: 2ν2 (A1g) of (CO3)2- in Calcite
Band type
Type
Raman scattering
Assignments summary
Assignment Symmetry Mode Specie(s) Molecule/Atom Bond Multiplicity Degeneracy Contribution Resonance
2ν2 (A1g) A1g bending sym. out-p (wagging) (CO3)2- (CO3)2- no
Characteristics summary
Peak position
(cm-1)		 Center position
(cm-1)		 Width
(cm-1)		 Shape Asymmetry factor Peak intensity
(cm-1)		 Peak intensity relative Peak strength Integrated intensity
(cm-2)		 Integrated intensity relative Integrated strength Temperature
(K)		 Pressure
(bar)
1749.5 ± 1.5 - 6.8 ± 0.5 symmetric 0.01 vw 0.029 w 295.0 1
1750 ± 1 - 5.5 ± 0.2 symmetric 0.008 vw 0.03 w 80.0
Band assignment #1
Assignment
Label
2ν2 (A1g)
Symmetry
A1g
Category
overtone vibration

Evaluation

Level
fully assigned
Evaluation
validated
# Multiplicity type Degeneracy Other band
1 no
Primary specie
(CO3)2-

Vibration modes

Label (type)
2ν2 (bending sym. out-p (wagging))       Bond: (CO3)2-
Comments
O-C-O out-of-plane deformation
Texture
single crystals and powders

Temperature

Temperature
295.0 ± 5.0 K

Pressure

Pressure
1 bar
Laser wavelength
514.5 nm
Sample orientation mode
unoriented
Method #1
various
Overlap
isolated
Peak
1749.5 ± 1.5 cm-1 (various)
Evaluation
validated
Quality
B
FWHM
6.8 ± 0.5 cm-1 (various)
Shape
symmetric
Evaluation
validated
Quality
B
Method
various
Relative intensity
0.01 ± 0.002
Strength
very weak (vw)
Evaluation
undefined
Quality
D
Method
various
Relative intensity
0.029 ± 0.002
Strength
weak (w)
Evaluation
validated
Quality
C
Texture
single crystal

Temperature

Temperature
80.0 ± 5.0 K
Laser wavelength
514.5 nm
Sample orientation mode
unoriented
Method #1
unknown
Overlap
isolated
Peak
1750 ± 1 cm-1 (unknown)
Evaluation
validated
Quality
B
FWHM
5.5 ± 0.2 cm-1 (unknown)
Shape
symmetric
Evaluation
validated
Quality
A
Method
other
Relative intensity
0.008 ± 0.001
Strength
very weak (vw)
Evaluation
undefined
Quality
D
Comments
from integrated intensity
Method
fit integrated intensity
Relative intensity
0.03 ± 0.001
Strength
weak (w)
Evaluation
validated
Quality
B
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