DOI: 10.1063/1.447227. Calculations of the lattice mode spectra of proton ordered ices: A test of the accuracy of water

Calculations of the lattice mode spectra of proton ordered ices: A test of the accuracy of water–water potentials

10.1063/1.447227

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We report the results of calculations of the lattice mode spectra of ices II, VIII, and IX, designed to test the accuracy of several water–water potentials. The potentials which give the best (but not accurate) descriptions of the lattice structures, densities, and energies of these ices are found to give the proper overall description of the distribution of their lattice vibrations and the changes in frequency induced by isotopic substitution. Just as none of the available potentials gives accurate predictions of the lattice densities and energies, none gives a quantitative description of the lattice spectra of these ices. Nevertheless, there are some features of the calculations for the several water–water potentials which are robust and likely correct for the real systems. The most important of these predictions is that there is relatively little translation-libration coupling in the proton ordered ices.

Bibliography

Nielson, G., & Rice, S. A. (1984). Calculations of the lattice mode spectra of proton ordered ices: A test of the accuracy of waterâwater potentials. The Journal of Chemical Physics, 80(9), 4456â4463.

Authors 2

Glen Nielson (first)
Stuart A. Rice (additional)

References 38 Referenced 28

10.1063/1.440993 / J. Chem. Phys. (1981)
10.1063/1.442717 / J. Chem. Phys. (1982)
10.1063/1.446092 / J. Chem. Phys. (1983)
10.1063/1.432402 / J. Chem. Phys. (1976)
10.1103/RevModPhys.42.409 / Rev. Mod. Phys. (1970)
{'key': '2024021000350310200_r6', 'first-page': '167', 'volume': '29', 'year': '1978', 'journal-title': 'Chem. Phys.'} / Chem. Phys. (1978)
10.1088/0022-3719/10/14/008 / J. Phys. C. (1977)
10.1080/00268977600100341 / J. Mol. Phys. (1976)
10.1016/0301-0104(78)87084-0 / Chem. Phys. (1978)
{'key': '2024021000350310200_r10'}
{'key': '2024021000350310200_r11'}
{'key': '2024021000350310200_r12'}
{'key': '2024021000350310200_r13', 'first-page': '205', 'volume': '22', 'year': '1972', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1972)
10.1063/1.435684 / J. Chem. Phys. (1978)
{'key': '2024021000350310200_r15'}
{'key': '2024021000350310200_r16', 'first-page': '519', 'volume': '54', 'year': '1917', 'journal-title': 'Ann. Phys.'} / Ann. Phys. (1917)
{'key': '2024021000350310200_r16a', 'first-page': '253', 'volume': '64', 'year': '1921', 'journal-title': 'Ann. Phys.'} / Ann. Phys. (1921)
10.1098/rsta.1940.0005 / Philos. Trans. R. Soc. London Sect. A (1940)
{'key': '2024021000350310200_r18', 'first-page': '5117', 'volume': '25', 'year': '1969', 'journal-title': 'Acta Crystallogr., Sect. A'} / Acta Crystallogr., Sect. A (1969)
{'key': '2024021000350310200_r19', 'first-page': '61', 'volume': '5', 'year': '1969', 'journal-title': 'Trans. Am. Crystallogr. Assoc.'} / Trans. Am. Crystallogr. Assoc. (1969)
10.1063/1.432544 / J. Chem. Phys. (1976)
{'key': '2024021000350310200_r20a', 'first-page': '2941', 'volume': '69', 'year': '1978', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1978)
10.1063/1.1679238 / J. Chem. Phys. (1973)
10.1107/S0567740868004231 / Acta Crystallogr. Sect. B (1968)
10.1063/1.1676331 / J. Chem. Phys. (1971)
10.1107/S0365110X64003553 / Acta Crystallogr. (1964)
10.1063/1.435738 / J. Chem. Phys. (1978)
10.1063/1.1681229 / J. Chem. Phys. (1974)
10.1063/1.1681733 / J. Chem. Phys. (1974)
10.1063/1.1669438 / J. Chem. Phys. (1968)
{'key': '2024021000350310200_r29'}
10.1063/1.439463 / J. Chem. Phys. (1980)
10.1063/1.435026 / J. Chem. Phys. (1977)
{'key': '2024021000350310200_r32', 'first-page': '726', 'volume': '65', 'year': '1973', 'journal-title': 'J. Opt. Soc. Am.'} / J. Opt. Soc. Am. (1973)
10.1063/1.1670922 / J. Chem. Phys. (1969)
{'key': '2024021000350310200_r34'}
10.1063/1.443642 / J. Chem. Phys. (1982)
{'key': '2024021000350310200_r36', 'first-page': '1446', 'volume': '78', 'year': '1983', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1983)

Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 12:18 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:55 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 2:46 a.m.)
Issued	41 years, 3 months ago (May 1, 1984)
Published	41 years, 3 months ago (May 1, 1984)
Published Print	41 years, 3 months ago (May 1, 1984)

Funders 0

None

BibTeX

@article{Nielson_1984, title={Calculations of the lattice mode spectra of proton ordered ices: A test of the accuracy of water–water potentials}, volume={80}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.447227}, DOI={10.1063/1.447227}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Nielson, Glen and Rice, Stuart A.}, year={1984}, month=may, pages={4456–4463} }

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