Band
Title
4620.0 cm-1: 3ν13 of (CO3)2- and 3ν1+2ν4 of (CO3)2- and ν1+2ν34 of (CO3)2- in Calcite
Type
absorption
Assignments summary
Assignment Symmetry Mode Specie(s) Molecule/Atom Bond Multiplicity Degeneracy Contribution Resonance
13 combination vibration (CO3)2- (CO3)2-
(CO3)2-
accidental degeneracy accidental triple unknown
1+2ν4 combination vibration (CO3)2- (CO3)2-
(CO3)2-
accidental degeneracy accidental triple unknown
ν1+2ν34 combination vibration (CO3)2- (CO3)2-
(CO3)2-
(CO3)2-
accidental degeneracy accidental triple 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)
4620 ± 18 - 62.5 ± 1 asymmetric 1.5e-05 vvw 295.0 1
Label
13
Category
combination vibration

Evaluation

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

Vibration modes

Label (type)
1 (stretching sym.)       Bond: (CO3)2-
ν3 (stretching asym.)       Bond: (CO3)2-
Comments
C-O symmetric stretch
Label
1+2ν4
Category
combination vibration

Evaluation

Level
fully assigned
Evaluation
validated
Comments
attrib. Hunt & Salisbury 1971
# Multiplicity type Degeneracy Other band
1 accidental degeneracy accidental triple
Contribution level
unknown

Vibration modes

Label (type)
1 (stretching sym.)       Bond: (CO3)2-
ν4 (deformation asym.)       Bond: (CO3)2-
Comments
C-O symmetric stretch
Label
ν1+2ν34
Category
combination vibration

Evaluation

Level
fully assigned
Evaluation
validated
Comments
attrib. Hunt & Salisbury 1971
# Multiplicity type Degeneracy Other band
1 accidental degeneracy accidental triple
Contribution level
unknown

Vibration modes

Label (type)
ν1 (stretching sym.)       Bond: (CO3)2-
3 (stretching asym.)       Bond: (CO3)2-
ν4 (deformation asym.)       Bond: (CO3)2-
Comments
C-O symmetric stretch

Temperature

Temperature
295.0 ± 5.0 K

Pressure

Pressure
1 bar
Method #1
various
Overlap
strongly blended
Peak
4620 ± 18 cm-1 (fit peak)
Evaluation
validated
Quality
E
FWHM
62.5 ± 1 cm-1 (hwhm)
Shape
asymmetric
Evaluation
validated
Quality
C
Method
baseline corrected peak intensity
Relative intensity
1.5e-05 ± 3.0e-06
Strength
very very weak (vvw)
Evaluation
undefined
Quality
D