DFT Calculations for Cu-, Ag-, and Au-Containing Molecules

F. Sue Legge; Graeme L. Nyberg; J. Barrie Peel

doi:10.1021/jp0101918

journal article Jul 31, 2001

DFT Calculations for Cu-, Ag-, and Au-Containing Molecules

F. Sue Legge Graeme L. Nyberg J. Barrie Peel

The Journal of Physical Chemistry A Vol. 105 No. 33 pp. 7905-7916 · American Chemical Society (ACS)

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References

58

[1]

Gunnarsson O. J. Chem. Phys. (1977) 10.1063/1.435414

[2]

Wang S.-W. J. Chem. Phys. (1985) 10.1063/1.448720

[3]

Andzelm J. Phys. B (1991) 10.1016/0921-4526(91)90445-k

[4]

Andzelm J. J. Chem. Phys. (1992) 10.1063/1.462165

[5]

Scuseria G. E. J. Chem. Phys. (1992) 10.1063/1.463977

[6]

Ziegler T. Chem. Rev. (1991) 10.1021/cr00005a001

[7]

Ziegler T. Can. J. Chem. (1995) 10.1139/v95-095

[8]

Becke A. D. J. Chem. Phys. (1992) 10.1063/1.462066

[9]

Johnson B. G. J. Chem. Phys. (1992) 10.1063/1.463975

[10]

Gill P. M. W. J. Chem. Phys. Lett. (1992) 10.1016/0009-2614(92)85807-m

[11]

The performance of a family of density functional methods

Benny G. Johnson, Peter M. W. Gill, John A. Pople

The Journal of Chemical Physics 1993 10.1063/1.464906

[12]

Frisch M. J. (1995)

[13]

Barone V. Chem. Phys Letts (1995) 10.1016/0009-2614(94)01404-j

[14]

Barone V. J. Phys. Chem. (1995) 10.1021/j100030a007

[15]

Mayer M. Phys Rev A (1996) 10.1103/physreva.54.4775

[16]

Calaminici P. J. Chem. Phys. (1996) 10.1063/1.472939

[17]

Barone V. Chem. Phys. Letts (1996) 10.1016/0009-2614(95)01382-2

[18]

Barone V. Int. J. Quantum Chem. (1997) 10.1002/(sici)1097-461x(1997)61:3<443::aid-qua11>3.0.co;2-a

[19]

Barone V. J. Phys. Chem. (1996) 10.1021/jp9524340

[20]

Luna A. Chem. Phys. Lett. (1997) 10.1016/s0009-2614(96)01516-3

[21]

Frenking G. Rev. Comput. Chem. (1996) 10.1002/9780470125854.ch2

[22]

Levy M. Phys. Rev. B (1993) 10.1103/physrevb.48.11638

[23]

Binkley J. S. J. Am. Chem. Soc. (1980) 10.1021/ja00523a008

[24]

Gordon M. S. J. Am. Chem. Soc. (1982) 10.1021/ja00374a017

[25]

Pietro W. J. J. Am. Chem. Soc. (1982) 10.1021/ja00383a007

[26]

McLean A. D. J. Chem. Phys. (1980) 10.1063/1.438980

[27]

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

R. Krishnan, J. S. Binkley, R. Seeger et al.

The Journal of Chemical Physics 1980 10.1063/1.438955

[28]

Watchters A. J. H. J. Chem. Phys. (1970) 10.1063/1.1673095

[29]

Hay P. J. J. Chem. Phys. (1977) 10.1063/1.433731

[30]

Raghavachari K. J. Chem. Phys. (1989) 10.1063/1.457230

[31]

Dobbs K. D. J. Comput. Chem. (1987) 10.1002/jcc.540080614

[32]

Hay P. J. J. Chem. Phys (1985) 10.1063/1.448799

[33]

Wadt W. R. J. Chem. Phys (1985) 10.1063/1.448800

[34]

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt

The Journal of Chemical Physics 1985 10.1063/1.448975

[35]

Collins C. L. III J. Chem. Phys. (1995) 10.1063/1.468724

[36]

Martin R. I. J. Chem. Soc. (1958)

[37]

Doedens R. J. Prog. Inorg. Chem. (1976)

[38]

Niekerk J. N. Acta Crystallogr. (1953) 10.1107/s0365110x53000715

[39]

Churchill M. R. Inorg. Chem. (1972) 10.1021/ic50114a015

[40]

Foresman, J. B.; Frisch, A.Exploring Chemistry with ElectronicStructure Methods, 2nd ed.; Gaussian, Inc. Pittsburgh, PA, 1996; pp 64 (a), 115 (b,) and 146 (c).

[41]

Ozin G. A. Inorg. Chem. (1981) 10.1021/ic50220a036

[42]

Kasai P. H. J. Am. Chem. Soc. (1978) 10.1021/ja00470a045

[43]

Barone V. Chem. Phys. Letts (1995) 10.1016/0009-2614(95)00323-v

[44]

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields

Guntram Rauhut, Péter Pulay

The Journal of Physical Chemistry 1995 10.1021/j100010a019

[45]

Wimmer, E.(An Introduction to) Density Functional Theory; Accelrys Inc. Madison, WI, 2001 (http://www.accelrys.com/technology/qm/dft.htmland ./qm/erich/dft.htm).

[46]

Hay P. J. J. Chem. Phys. (1977) 10.1063/1.433731

[47]

Miyoshi E. J. Chem. Phys. (1983) 10.1063/1.444781

[48]

Romanowski S. Bull. Pol. Acad. Sci. (1996)

[49]

Bauschlicher C. W. J. Chem. Phys. (1987) 10.1063/1.454272

[50]

Bauschlicher C. W. J. Chem. Phys. (1989) 10.1063/1.456999

Showing 50 of 58 references

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Details

Published: Jul 31, 2001
Vol/Issue: 105(33)
Pages: 7905-7916

Authors

F

F. Sue Legge

Department of Chemistry, La Trobe University, Victoria, 3086, Australia

G

Graeme L. Nyberg

Department of Chemistry, La Trobe University, Victoria, 3086, Australia

J

J. Barrie Peel

Department of Chemistry, La Trobe University, Victoria, 3086, Australia

Cite This Article

F. Sue Legge, Graeme L. Nyberg, J. Barrie Peel (2001). DFT Calculations for Cu-, Ag-, and Au-Containing Molecules. The Journal of Physical Chemistry A, 105(33), 7905-7916. https://doi.org/10.1021/jp0101918

DFT Calculations for Cu-, Ag-, and Au-Containing Molecules

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