introduction - springer · web viewhydrogen bond coupling in sodium dihydrogen triacetate ashour a....
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Hydrogen bond Coupling in Sodium Dihydrogen Triacetate
Ashour A. Ahmed1,2, Rifaat H. Hilal1,3 and Mohamed F. Shibl1,4,5
(1) Department of Chemistry, Faculty of Science, Cairo University, Giza 12613, Egypt
(2) Institute of Physics, Rostock University, 18051 Rostock, Germany
(3) Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, KSA
(4) Gas Processing Center, College of Engineering, Qatar University, P.O. Box 2713 Doha, Qatar
(5) Department of Materials Science and Engineering, Cornell University, Ithaca, NY 14853, USA
Table 1. The normal modes coupled to the displaced mode Q1DD = 5 a0(a.m.u)1/2, their wave numbers and
their displacement from the equilibrium position.
Mode no.
Wave no.(cm-1)
Qo (
a0(a.m.u)1/2)
Mode no.
Wave no.(cm-1)
Qo (
a0(a.m.u)1/2)1 25 26.64 7 69 -3.812 33 31.18 8 87 1.653 38 26.87 10 102 1.334 42 -9.18 11 105 5.215 46 -5.07 15 198 1.696 52 -2.54 16 203 3.95
Table 2. The normal modes coupled to the displaced mode Q2DD = 5 a0(a.m.u)1/2, their wave numbers and
their displacement from the equilibrium position.
Mode no.
Wave no.(cm-1)
Qo (a0(a.m.u)1/2)
Mode no.
Wave no.(cm-1)
Qo (a0(a.m.u)1/2)
1 33 -1.62 9 88 -2.102 29 -16.96 10 101 -1.013 40 10.29 11 107 2.304 38 3.38 15 196 3.577 72 -2.26 16 202 -1.968 86 -1.83 57 1915 1.05
Table 3. The normal modes coupled to the displaced mode Q1HD = 5 a0(a.m.u)1/2, their wave numbers and
their displacement from the equilibrium position.
Mode no.
Wave no.(cm-1)
Qo (
a0(a.m.u)1/2)
Mode no.
Wave no.(cm-1)
Qo (
a0(a.m.u)1/2)1 30 -14.41 10 102 2.102 30 -50.01 11 107 4.443 40 19.20 13 149 -1.374 40 -15.25 15 198 -2.655 48 -4.05 16 202 -5.786 54 -1.36 20 460 -1.198 88 -2.34 56 1805 1.599 86 3.99
Table 4. The normal modes coupled to the displaced mode Q2HD = 5 a0(a.m.u)1/2, their wave numbers and
their displacement from the equilibrium position.
Mode no.
Wave no.(cm-1)
Qo (
a0(a.m.u)1/2)
Mode no.
Wave no.(cm-1)
Qo (
a0(a.m.u)1/2)1 71 -11.69 10 72 -4.622 14 27.95 11 89 1.873 26 -29.99 12 130 -1.415 281 1.16 13 143 1.306 128 -3.00 14 161 -1.457 54 -1.57 15 196 -2.658 55 3.31 16 208 1.96
Table 5. The normal modes coupled to the displaced mode Q1DH = 5 a0(a.m.u)1/2, their wave numbers and
their displacement from the equilibrium position.
Mode no.
Wave no.(cm-1)
Qo (
a0(a.m.u)1/2)
Mode no.
Wave no.(cm-1)
Qo (
a0(a.m.u)1/2)1 31 -5.74 9 88 3.472 29 -33.49 10 102 -2.123 38 17.78 11 107 3.234 38 4.33 13 149 -1.135 49 1.41 15 195 4.817 71 1.68 16 205 3.478 85 -2.71 20 460 -1.07
Table 6. The normal modes coupled to the displaced mode Q2DH = 5 a0(a.m.u)1/2, their wave numbers and
their displacement from the equilibrium position.
Mode no.
Wave no.(cm-1)
Qo (
a0(a.m.u)1/2)
Mode no.
Wave no.(cm-1)
Qo (
a0(a.m.u)1/2)1 22 50.46 10 100 3.162 24 181.46 11 106 12.333 41 57.08 13 149 3.644 85 -17.76 14 166 1.265 21 -8.58 15 199 5.386 86 7.73 16 203 -16.298 88 9.15 18 272 -2.839 84 -14.50 21 464 -2.94
Figure 1. The normal modes displacement vectors coupled to the displaced mode Q1DD = 5 a0(a.m.u)1/2.
Figure 2. The normal modes displacement vectors coupled to the dispaced mode Q2DD = 5 a0(a.m.u)1/2.
Figure 3. The normal modes displacement vectors coupled to the displaced mode Q1HD = 5 a0(a.m.u)1/2.
Figure 4. The normal modes displacement vectors coupled tothe displaced mode Q2HD= 5 a0(a.m.u)1/2.
Figure 5. The normal modes displacement vectors coupled to the displaced mode Q1DH = 5 a0(a.m.u)1/2.
Figure 6. The normal modes displacement vectors coupled to the displaced mode Q2DH= 5 a0(a.m.u)1/2.