Table 1 Infrared-active vibrational frequencies (ν, in cm−1) of aragonite, subdivided into irreducible representations (IRREP).

From: The effect of long-range interactions on the infrared and Raman spectra of aragonite (CaCO3, Pmcn) up to 25 GPa

IRREP

Mode

 

Theoretical

Experimental

B3LYP-D3a

B3LYP-D*a

B3LYPb

B3LYPc

d

c

e

B1u

L

1

197.0

180.4

174.6

174.1

 

183.1

 

L

2

232.7

213.6

202.5

210.1

 

207.8

 

L

3

276.7

267.2

270.1

269.1

 

259.2

 

L

4

309.9

291.0

291.9

288.9

 

286.9

 

ν4

5

726.8

719.3

714.3

719.2

715

718.3

717

ν2

6

860.2

862.1

850.6

861.9

866

852.2

874

ν1

7

1100.9

1091.6

1096.4

1092.9

 

1082.8

 

ν3

8

1491.0

1485.7

1488.6

1469.9

   

B2u

L

1

90.0

27.8

75.1

65.4

 

105.4

 

L

2

175.9

163.0

158.9

158.7

 

164.2

 

L

3

229.6

202.0

197.2

198.0

 

219.9

 

ν4

4

703.5

697.7

692.2

697.4

 

699.8

 

ν3

5

1461.3

1443.4

1471.9

1445.1

1430

1444.5

1475

B3u

L

1

155.0

152.5

144.4

147.3

 

144.4

 

L

2

221.3

199.0

200.2

200.7

 

208.6

 

L

3

274.4

248.7

244.4

245.5

 

249.5

 

L

4

316.5

304.8

296.2

293.1

 

298

 

ν4

5

719.1

711.7

708.2

712.2

703

712.4

702

ν2

6

917.6

915.2

914.7

913.1

 

908.8

 

ν1

7

1101.8

1092.5

1094.9

1092.9

1087

1082.8

1083

ν3

8

1493.4

1486.7

1494.5

1474.1

1550

1466.6

1550

|Δ|max

  

26.8

20.1

27.9

21.9

   

MD

  

13.4

2.8

1.5

0.2

   

MAD

  

15.0

6.6

9.3

6.1

   
  1. Modes labelled as L are lattice modes, whereas ν1, ν2, ν3, and ν4 are CO32− vibrations.
  2. apresent work.
  3. bDFT calculations performed by Ungureanu et al.27.
  4. cDFT simulations and polarized IR spectroscopy data from the work of Carteret and co-workers25.
  5. dFourier infrared spectroscopy data of Weir and Lippincott30.
  6. eFourier infrared spectroscopy results from the work of Bishop and collaborators31.
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