DFT Investigations of the Vibrational Spectra and Translational Modes of Ice II
Abstract
:1. Introduction
2. Computational Methods
3. Results and Discussion
4. Conclusions
Supplementary Materials
Author Contributions:
Funding
Acknowledgments
Conflicts of Interest
References
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PDOS | INS [6,26] | Normal Modes | IR [22,23] | Raman [24,25] |
---|---|---|---|---|
41 | 39 | 54 (2) | ||
76 | 83 | 82 (2) | ||
86 | ||||
90 (2) | 72 | |||
93 | ||||
102 | 96 | 115 | ||
117 | 104 | |||
118 (2) | ||||
130 (2) | 107 | |||
135 | ||||
142 | ||||
147 | 154 (2) | 152 | ||
129 | 157 | 136 | ||
153 | 164 (2) | 151 | ||
185 | 176 | 187 | ||
198 | 206 (2) | 186 | ||
206 | 219 | 200 | ||
221 | 239 | 223 (2) | 253 | |
267 | 262 (2) | 262 | ||
282 | 294 | 293 | 295 | |
298 (2) | 268 | |||
302 | 327 | 318 | 335 | 322 |
513 | 477 | 522 (2) | 489 | |
523 (2) | 473 | |||
483 | ||||
498 | ||||
527 | 516 | |||
529 | 548 | 538 | 495 | |
585 | 597 | 533 | ||
599 (2) | 573 | |||
610 | 597 | |||
607 | 611 | 544 | ||
635 | 630 (2) | 593 | ||
654 | 617 | |||
646 | 655 (2) | 642 | ||
690 | 657 (2) | 648 | ||
660 | 660 | |||
712 | 733 | 700 | ||
738 | 752 | 685 | ||
753 | 746 | 774 (2) | 715 | |
790 | 804 (2) | 775 | ||
805 | 815 (2) | 745 | ||
838 | 844 (2) | 800 | ||
851 | 895 | 853 (2) | 845 | |
871 | 835 | |||
884 | 881 (2) | 960 | ||
904 | 909 | 950 | ||
954 | 969 | |||
1066 | ||||
1664 | 1669 | 1659 (2) | ||
1661 | ||||
1665 (2) | ||||
1680 | 1690 | |||
1686 (2) | ||||
1699 | 1703 | |||
1708 | ||||
1723 (2) | 1748 | |||
2220 | ||||
2300 | ||||
3207 | 3193 | 3189 | ||
3198 | 3225 | |||
3242 | 3387 | 3227 (2) | 3000 | |
3245 (2) | 3225 | |||
3279 (2) | ||||
3303 | 3304 | 3280 | ||
3327 | 3321 (2) | 3270 | ||
3335 | 3390 | |||
3414 | 3393 | 3306 | ||
3438 | 3405 (2) | 3340 | ||
3412 | 3470 | |||
3425 (2) | ||||
3456 | ||||
3488 | 3466 (2) | 3400 | ||
3469 (2) | 3500 | |||
3483 | 3465 |
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Cao, J.-W.; Chen, J.-Y.; Qin, X.-L.; Zhu, X.-L.; Jiang, L.; Gu, Y.; Yu, X.-H.; Zhang, P. DFT Investigations of the Vibrational Spectra and Translational Modes of Ice II. Molecules 2019, 24, 3135. https://doi.org/10.3390/molecules24173135
Cao J-W, Chen J-Y, Qin X-L, Zhu X-L, Jiang L, Gu Y, Yu X-H, Zhang P. DFT Investigations of the Vibrational Spectra and Translational Modes of Ice II. Molecules. 2019; 24(17):3135. https://doi.org/10.3390/molecules24173135
Chicago/Turabian StyleCao, Jing-Wen, Jia-Yi Chen, Xiao-Ling Qin, Xu-Liang Zhu, Lu Jiang, Yue Gu, Xu-Hao Yu, and Peng Zhang. 2019. "DFT Investigations of the Vibrational Spectra and Translational Modes of Ice II" Molecules 24, no. 17: 3135. https://doi.org/10.3390/molecules24173135