Band
Title
776.0 cm-1: ν4L,T of (CO3)2- in Calcite
Type
absorption
Assignments summary
Assignment Symmetry Mode Specie(s) Molecule/Atom Bond Multiplicity Degeneracy Contribution Resonance
ν4L,T combination (CO3)2- (CO3)2- 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)
776 ± 2 - 27 ± 3 asymmetric 7.0e-04 w 295.0 1
Label
ν4L,T
Category
combination

Evaluation

Level
uncertain assignment
Evaluation
undefined
Comments
attribution SSHADE
# Multiplicity type Degeneracy Other band
1 unknown

Vibration modes

Label (type)
ν4 (deformation asym.)       Bond: (CO3)2-
Comments
O-C-O in-plane deformation

Rotation modes

Label (type)
νL (libration)
Comments
C-O t-torsion, Ca2+ rotation

Phonon modes

Label (type)
νT (translation)
Comments
CO32- translation, Ca2+ translation

Temperature

Temperature
295.0 ± 5.0 K

Pressure

Pressure
1 bar
Method #1
various
Overlap
moderately blended
Peak
776 ± 2 cm-1 (peak)
Evaluation
validated
Quality
B
Comments
with 2 shoulders on the high frequency wing
FWHM
27 ± 3 cm-1 (hwhm)
Shape
asymmetric
Evaluation
validated
Quality
D
Method
baseline corrected peak intensity
Relative intensity
7.0e-04 ± 2.0e-04
Strength
weak (w)
Evaluation
undefined
Quality
E