Band
Title
1086.5 cm-1: ν1 (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
ν1 (A1g) A1g stretching sym. (CO3)2- ……C…O-2/3 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)
1086.5 ± 1.5 - 2 ± 0.5 asymmetric low frequency wing 1 vs 1 vs 295.0 1
1087 ± 0.5 - 1.5 ± 0.2 asymmetric low frequency wing 1 vs 1 vs 80.0
Band assignment #1
Assignment
Label
ν1 (A1g)
Symmetry
A1g
Category
fundamental vibration

Evaluation

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

Vibration modes

Label (type)
ν1 (stretching sym.)       Bond: ……C…O-2/3
Comments
C-O symmetric stretch
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
1086.5 ± 1.5 cm-1 (various)
Evaluation
validated
Quality
B
FWHM
2 ± 0.5 cm-1 (various)
Shape
asymmetric low frequency wing
Evaluation
validated
Quality
B
Comments
low frequency wing possibly due to 13C isotope
Method
various
Relative intensity
1 ± 0.01
Strength
very strong (vs)
Evaluation
undefined
Quality
A
Method
various
Relative intensity
1
Strength
very strong (vs)
Evaluation
validated
Quality
undefined
Texture
single crystals and powders

Temperature

Temperature
80.0 ± 5.0 K
Laser wavelength
514.5 nm
Sample orientation mode
unoriented
Method #1
unknown
Overlap
isolated
Peak
1087 ± 0.5 cm-1 (unknown)
Evaluation
validated
Quality
A
FWHM
1.5 ± 0.2 cm-1 (unknown)
Shape
asymmetric low frequency wing
Evaluation
validated
Quality
A
Method
other
Relative intensity
1 ± 0.001
Strength
very strong (vs)
Evaluation
validated
Quality
A
Comments
from integrated intensity
Method
fit integrated intensity
Relative intensity
1
Strength
very strong (vs)
Evaluation
validated
Quality
undefined
Publications
SSHADE spectrum