DOI: 10.1063/1.469404. Harmonic vibrational frequencies of the water monomer and dimer: Comparison of various levels of <i>ab</i> <i>initio</i> theory

Harmonic vibrational frequencies of the water monomer and dimer: Comparison of various levels of ab initio theory

10.1063/1.469404

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Various levels of ab initio theory using various basis sets have been tested for the energy, structure, and harmonic vibrational frequencies of the water monomer. The level of the single, double, and perturbative triple excitation coupled-cluster method [CCSD(T)] using a large basis set (O:13s,8p,4d,2f/ H:8s,4p,2d) reproduced the experimental harmonic vibrational frequencies of the water monomer within the error of 0.6 cm−1. Other calculational methods seem to have inherent errors in predicting vibrational frequencies. Even with the above large basis set significant differences between symmetric and asymmetric stretching frequencies were found at various levels of calculational method including the commonly used Möller–Plesset 2nd (MP2) and 4th (MP4) order perturbation theories. The harmonic vibrational frequencies and force constants of the water dimer at various levels of ab initio theory have also been studied, and their shifts in the dimer relative to the monomer are discussed. At the Hartree–Fock (HF) level frequency shifts in the dimer relative to the monomer as well as hydrogen bonding strength in the dimer are underestimated, while at the MP2 level these are overestimated. The values at the CCSD(T) level seem to be reliable.

Bibliography

Kim, J., Lee, J. Y., Lee, S., Mhin, B. J., & Kim, K. S. (1995). Harmonic vibrational frequencies of the water monomer and dimer: Comparison of various levels of abâinitio theory. The Journal of Chemical Physics, 102(1), 310â317.

Authors 5

Jongseob Kim (first)
Jin Yong Lee (additional)
Sik Lee (additional)
Byung Jin Mhin (additional)
Kwang S. Kim (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:13 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 4:07 p.m.)
Indexed	4 months, 4 weeks ago (April 4, 2025, 7:44 p.m.)
Issued	30 years, 8 months ago (Jan. 1, 1995)
Published	30 years, 8 months ago (Jan. 1, 1995)
Published Print	30 years, 8 months ago (Jan. 1, 1995)

Funders 0

None

BibTeX

@article{Kim_1995, title={Harmonic vibrational frequencies of the water monomer and dimer: Comparison of various levels of ab initio theory}, volume={102}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.469404}, DOI={10.1063/1.469404}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kim, Jongseob and Lee, Jin Yong and Lee, Sik and Mhin, Byung Jin and Kim, Kwang S.}, year={1995}, month=jan, pages={310–317} }

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  "abstract": "<jats:p>Various levels of ab\u2008initio theory using various basis sets have been tested for the energy, structure, and harmonic vibrational frequencies of the water monomer. The level of the single, double, and perturbative triple excitation coupled-cluster method [CCSD(T)] using a large basis set (O:13s,8p,4d,2f/ H:8s,4p,2d) reproduced the experimental harmonic vibrational frequencies of the water monomer within the error of 0.6 cm\u22121. Other calculational methods seem to have inherent errors in predicting vibrational frequencies. Even with the above large basis set significant differences between symmetric and asymmetric stretching frequencies were found at various levels of calculational method including the commonly used M\u00f6ller\u2013Plesset 2nd (MP2) and 4th (MP4) order perturbation theories. The harmonic vibrational frequencies and force constants of the water dimer at various levels of ab\u2008initio theory have also been studied, and their shifts in the dimer relative to the monomer are discussed. At the Hartree\u2013Fock (HF) level frequency shifts in the dimer relative to the monomer as well as hydrogen bonding strength in the dimer are underestimated, while at the MP2 level these are overestimated. The values at the CCSD(T) level seem to be reliable.</jats:p>",
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