DOI: 10.1063/1.476519. Calculation of the rotation–vibration states of water up to dissociation

Calculation of the rotation–vibration states of water up to dissociation

10.1063/1.476519

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present rotation–vibrational levels of water up to the dissociation limit using two recent, global potential energy surfaces. These calculations are performed using our recently developed discrete variable representation (DVR) based parallel code (PDVR3D), which runs on computers with massively parallel processors. Variational tests on the convergence of these results show convergence within 0.5 cm−1. Analysis of the highest wave functions for the vibrational energy levels are also shown. Tests on previous calculations performed using conventional computers suggest that convergence for high-lying rotationally excited states is not as good as claimed.

Bibliography

Mussa, H. Y., & Tennyson, J. (1998). Calculation of the rotationâvibration states of water up to dissociation. The Journal of Chemical Physics, 109(24), 10885â10892.

Authors 2

Hamse Y. Mussa (first)
Jonathan Tennyson (additional)

References 30 Referenced 68

10.1063/1.473987 / J. Chem. Phys. (1997)
10.1126/science.277.5324.346 / Science (1997)
{'key': '2024020707521782200_r3'}
10.1006/jmsp.1997.7449 / J. Mol. Spectrosc. (1997)
10.1016/S0010-4655(97)00125-2 / Comput. Phys. Commun. (1998)
{'key': '2024020707521782200_r6'}
10.1063/1.465576 / J. Chem. Phys. (1993)
10.1063/1.468110 / J. Chem. Phys. (1994)
10.1039/a607010h / J. Chem. Soc., Faraday Trans. (1997)
10.1063/1.476636 / J. Chem. Phys. (1998)
10.1063/1.468258 / J. Chem. Phys. (1994)
10.1063/1.472501 / J. Chem. Phys. (1996)
10.1063/1.473005 / J. Chem. Phys. (1996)
10.1063/1.472977 / J. Chem. Phys. (1996)
{'key': '2024020707521782200_r15'}
10.1063/1.451775 / J. Chem. Phys. (1986)
10.1002/qua.560390208 / Int. J. Quantum Chem. (1991)
10.1002/qua.560420429 / Int. J. Quantum Chem. (1992)
10.1080/00268978600101811 / Mol. Phys. (1986)
10.1016/0010-4655(94)00139-S / Comput. Phys. Commun. (1995)
10.1063/1.454887 / J. Chem. Phys. (1988)
10.1063/1.463530 / J. Chem. Phys. (1992)
10.1146/annurev.pc.40.100189.002345 / Annu. Rev. Phys. Chem. (1989)
{'key': '2024020707521782200_r24'}
{'key': '2024020707521782200_r25'}
10.1063/1.474630 / J. Chem. Phys. (1997)
10.1063/1.473714 / J. Chem. Phys. (1997)
See AIP Document No. EPAPS: E-JCPSA6-109-025848 for files containing the full set of J=0 energy levels for the potentials of Ho et al. and Varandas, and J=2,q=0,p=0 energy levels for the potential of Ho et al. EPAPS document files may be retrieved free of charge from our FTP server (http://www.aip.org/epaps/epaps.html) or from ftp.aip.org in the directory /epaps/. For further information, email: paps@aip.org or fax 516-576-2223.
{'key': '2024020707521782200_r29'}
{'key': '2024020707521782200_r29a'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:17 a.m.)
Deposited	1 year, 7 months ago (Feb. 7, 2024, 8:06 a.m.)
Indexed	1 year, 3 months ago (May 24, 2024, 5:37 p.m.)
Issued	26 years, 8 months ago (Dec. 22, 1998)
Published	26 years, 8 months ago (Dec. 22, 1998)
Published Print	26 years, 8 months ago (Dec. 22, 1998)

Funders 0

None

BibTeX

@article{Mussa_1998, title={Calculation of the rotation–vibration states of water up to dissociation}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476519}, DOI={10.1063/1.476519}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mussa, Hamse Y. and Tennyson, Jonathan}, year={1998}, month=dec, pages={10885–10892} }

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