CHEM01200604005 A. K. Pathak - Homi Bhabha National Institute

Fig. 3.3 64
Calculated scaled IR spectra at BHHLYP/6-311++G(d,p) level for (A) Cl 2•¯.H 2 O and (B)
Cl 2•¯.2H 2 O. The scaling factor is taken as 0.92 to account for the anharmonic nature of
stretching vibrations. Lorentzian line shape has been applied with peak half-width of 20
cm -1 .
Fig. 3.4 66
(I) FT-DACF IR spectra of Cl •− 2 .3H 2 O at 100K. (II) Weighted average scaled IR spectra
(red line) of (A) Cl •− 2 .3H 2 O, (B) Cl •− 2 .4H 2 O and (C) Cl •− 2 .5H 2 O at BHHLYP/6-
311++G(d,p) level of theory. The black line denotes the experimental IR spectra and is
reproduced from ref.24 with the permission from the American Chemical Society. The
weight factor is calculated based on Boltzmann population at 100K. Lorentzian line
shape has been applied with peak half-width of 5 cm -1 for Cl •− 2 .3H 2 O and Cl •− 2 .5H 2 O and
10 cm -1 for Cl •− 2 .4H 2 O.
Fig. 3.5 67
Weighted average scaled IR spectra for (A) CO •− 3 . 5H 2 O, (B) NO − 3 . 5H 2 O and (C)
CO 2− 3 . 5H 2 O at B3LYP/6-311++G(d,p) level of theory. The weight factor is calculated
based on Boltzmann population at 100K. Lorentzian line shape has been applied with
peak half-width of 10 cm -1 .
Fig. 4.1 74-76
The fully optimized most stable structures calculated applying BHHLYP functional with
6-311++G(d,p) set of split valence basis function (6-311 basis set is used for iodine) for
(IA) Cl 2 .H 2 O; (IB) Br 2 .H 2 O, (IC) I 2 .H 2 O; (IIA) Cl 2 .2H 2 O; (IIB) Br 2 .2H 2 O (IIC) I 2 .2H 2 O;
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