Band
Title
1797.0 cm-1: ν14 of (CO3)2- and νT(A1u)+νL(A2u)+νL(Eu) of (CO3)2- in Calcite
Type
absorption
Assignments summary
Assignment Symmetry Mode Specie(s) Molecule/Atom Bond Multiplicity Degeneracy Contribution Resonance
ν14 combination vibration (CO3)2- (CO3)2-
(CO3)2-
accidental degeneracy accidental double unknown
νT(A1u)+νL(A2u)+νL(Eu) other combination (CO3)2- accidental degeneracy accidental double unknown
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)
1797 ± 5 - 15 ± 0.5 asymmetric 0.049 s 295.0 1
Label
ν14
Category
combination vibration

Evaluation

Level
fully assigned
Evaluation
undefined
Comments
attribution SSHADE
# Multiplicity type Degeneracy Other band
1 accidental degeneracy accidental double
Contribution level
unknown

Vibration modes

Label (type)
ν1 (stretching sym.)       Bond: (CO3)2-
ν4 (deformation asym.)       Bond: (CO3)2-
Comments
C-O symmetric stretch
Label
νT(A1u)+νL(A2u)+νL(Eu)
Symmetry
other
Category
combination

Evaluation

Level
fully assigned
Evaluation
validated
# Multiplicity type Degeneracy Other band
1 accidental degeneracy accidental double
Contribution level
unknown

Rotation modes

Label (type)
νL (hindered rotation)
νL (hindered rotation)
Comments
(A_{2u} - CO32- libration, Ca2+ rotation

Phonon modes

Label (type)
νT (translation)

Temperature

Temperature
295.0 ± 5.0 K

Pressure

Pressure
1 bar
Method #1
various
Overlap
strongly blended
Peak
1797 ± 5 cm-1 (fit peak)
Evaluation
validated
Quality
C
FWHM
15 ± 0.5 cm-1 (hwhm)
Shape
asymmetric
Evaluation
validated
Quality
B
Method
peak intensity
Relative intensity
0.049 ± 0.005
Strength
strong (s)
Evaluation
undefined
Quality
D