DOI: 10.1016/s0009-2614(97)01281-5. The prediction of vibrational frequencies of inorganic molecules using density functional theory

The prediction of vibrational frequencies of inorganic molecules using density functional theory

10.1016/s0009-2614(97)01281-5

Crossref journal-article

Elsevier BV

Chemical Physics Letters (78)

Bibliography

Bytheway, I., & Wong, M. W. (1998). The prediction of vibrational frequencies of inorganic molecules using density functional theory. Chemical Physics Letters, 282(3â4), 219â226.

Authors 2

Ian Bytheway (first)
Ming Wah Wong (additional)

References 35 Referenced 169

10.1063/1.462165 / J. Chem. Phys. by Andzelm (1992)
10.1063/1.464906 / J. Chem. Phys. by Johnson (1993)
10.1021/j100119a023 / J. Phys. Chem. by Handy (1993)
10.1021/jp960976r / J. Phys. Chem. by Scott (1996)
10.1016/0009-2614(96)00483-6 / Chem. Phys. Lett. by Wong (1996)
10.1002/ijch.199300041 / Isr. J. Chem. by Pople (1993)
B. Delley, in: J.M. Seminario, P. Politzer (Eds.), Modern Density Functional Theory: A Tool for Chemistry, Elsevier, Amsterdam, 1995, p. 221. (10.1016/S1380-7323(05)80037-8)
10.1007/3-540-61132-0_2 / Top Curr. Chem. by Bérces (1996)
R. Fournier, I. Papai, in: D.P. Chong (Ed.), Recent Advances in Density Functional Methods, part I, World Scientific, New York, 1996.
10.1021/j100195a022 / J. Phys. Chem. by Sosa (1992)
10.1016/0010-8545(95)01133-1 / Coord. Chem. Rev. by Gordon (1996)
10.1016/0010-8545(93)85054-8 / Coord. Chem. Rev. by Lin (1993)
10.1021/j100047a007 / J. Phys. Chem. by Russo (1995)
10.1002/(SICI)1097-461X(1996)58:2<147::AID-QUA3>3.0.CO;2-Y / Int. J. Quantum Chem. by Van Wüllen (1996)
10.1021/jp952325l / J. Phys. Chem. by Bytheway (1996)
M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A.Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. DeFrees, J. Baker, J.J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Gaussian Inc., Pittsburgh PA, 1995.
J.C. Slater, Quantum Theory of Molecules and Solids, Vol. 4: The Self-Consistent Field for Molecules and Solids, McGraw–Hill, New York, 1974. (10.1063/1.3129035)
10.1139/p80-159 / Can. J. Phys. by Vosko (1980)
10.1103/PhysRevA.38.3098 / Phys. Rev. A by Becke (1988)
10.1103/PhysRevB.37.785 / Phys. Rev. B by Lee (1988)
10.1063/1.464913 / J. Chem. Phys. by Becke (1993)
10.1021/j100096a001 / J. Phys. Chem. by Stephens (1994)
10.1063/1.438955 / J. Chem. Phys. by Krishman (1980)
10.1063/1.438980 / J. Chem. Phys. by McLean (1980)
10.1063/1.457230 / J. Chem. Phys. by Raghavachari (1989)
10.1063/1.448975 / J. Chem. Phys. by Hay (1985)
T.H. Dunning, Jr., P.J. Hay, in: H.F. Schafer, III (Ed.), Modern Theoretical Chemistry, Plenum, New York, 1976).
K. Nakamoto, Infrared and Raman Spectra of Inorganic and Coordination Compounds, 4th ed., Wiley–Interscience, New York, 1986.
10.1063/1.469712 / J. Chem. Phys. by Glukhovtsev (1995)
10.1002/jcc.540111013 / J. Comput. Chem. by Binning (1990)
G. Frenking, I. Antes, M. Böhme, S. Dapprich, A.W. Ehlers, V. Jonas, A. Neuhaus, M. Otto, R. Stegmann, A. Veldkamp, S.F. Vyboishchikov, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 8, VCH, New York, 1996, p. 63. (10.1002/9780470125854.ch2)
M. Hargittai, in: I. Hargittai, M. Hargittai (Eds.), Stereochemical Applications of Gas Phase Electron Diffraction, Vol B, VCH, Berlin, 1998.
R.J. Gillespie, I. Hargittai, The VSEPR Model of Molecular Geometry, Prentice Hall, Englewood Cliffs, NJ, 1991.
J.E. Huheey, E.A. Keiter, R.L. Keiter, Inorganic Chemistry: Principles of Structure and Reactivity, 5th ed., Harper Collins, New York, 1993.
CRC Handbook of Chemistry and Physics, 75th ed., CRC Press, Boca Raton, 1994.

Dates

Type	When
Created	23 years, 1 month ago (July 25, 2002, 4:04 a.m.)
Deposited	6 years, 4 months ago (April 30, 2019, 7:51 p.m.)
Indexed	1 month, 2 weeks ago (July 16, 2025, 9:21 a.m.)
Issued	27 years, 8 months ago (Jan. 1, 1998)
Published	27 years, 8 months ago (Jan. 1, 1998)
Published Print	27 years, 8 months ago (Jan. 1, 1998)

Funders 0

None

BibTeX

@article{Bytheway_1998, title={The prediction of vibrational frequencies of inorganic molecules using density functional theory}, volume={282}, ISSN={0009-2614}, url={http://dx.doi.org/10.1016/s0009-2614(97)01281-5}, DOI={10.1016/s0009-2614(97)01281-5}, number={3–4}, journal={Chemical Physics Letters}, publisher={Elsevier BV}, author={Bytheway, Ian and Wong, Ming Wah}, year={1998}, month=jan, pages={219–226} }

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