An Evaluation of Harmonic Vibrational Frequency Scale Factors

American Chemical Society (ACS) - Tập 111 Số 45 - Trang 11683-11700 - 2007
Jeffrey Merrick1, Damian Moran1, Leo Radom1
1School of Chemistry and Centre of Excellence in Free Radical Chemistry and Biotechnology, University of Sydney, Sydney, New South Wales 2006, Australia.

Tóm tắt

Từ khóa


Tài liệu tham khảo

Hehre W. J., 1986, v. R

Scott A. P., 1996, J. Phys. Chem., 100, 16502, 10.1021/jp960976r

Pople J. A., 1993, Isr. J. Chem., 33, 345, 10.1002/ijch.199300041

Wong M. W., 1996, Chem. Phys. Lett., 256, 391, 10.1016/0009-2614(96)00483-6

Fast P. L., 1999, J. Phys. Chem. A, 103, 3139, 10.1021/jp9900382

Lynch B. J., 2001, J. Phys. Chem. A, 105, 2936, 10.1021/jp004262z

Zhao Y., 2004, J. Phys. Chem. A, 108, 4786, 10.1021/jp049253v

Zhao Y., 2004, J. Phys. Chem. A, 108, 2715, 10.1021/jp049908s

Zhao Y., 2004, J. Phys. Chem. A, 108, 6908, 10.1021/jp048147q

Schultz N. E., 2005, J. Phys. Chem. A, 109, 4388, 10.1021/jp0504468

Curtiss L. A., 2001, J. Chem. Phys., 114, 108, 10.1063/1.1321305

Halls M. D., 2001, Theor. Chem. Acc., 105, 413, 10.1007/s002140000204

Sinha P., 2004, J. Phys. Chem. A, 108, 9213, 10.1021/jp048233q

Healy E. F., 1993, THEOCHEM

Grev R. S., 1991, J. Chem. Phys., 95, 5128, 10.1063/1.461680

Andersson M. P., 2005, J. Phys. Chem. A, 109, 2937, 10.1021/jp045733a

Csonka G. I., 2005, J. Phys. Chem. A, 109, 6779, 10.1021/jp0519464

Tantirungrotechai Y., 2006, THEOCHEM

Frisch M. J., 2004, Gaussian 03, revision C.02

Shao Y., 2006, Phys. Chem. Chem. Phys., 8, 3172, 10.1039/B517914A

Stanton J. F., ACES II

Bylaska E. J., 2006, A Computational Chemistry Package for Parallel Computers, version 5.0

Kendall R. A., 2000, Comput. Phys. Commun., 128, 260, 10.1016/S0010-4655(00)00065-5

Schmider H. L., 1998, J. Chem. Phys., 108, 9624, 10.1063/1.476438

Lee C. T., 1988, Phys. Rev. B, 37, 785, 10.1103/PhysRevB.37.785

Miehlich B., 1989, Chem. Phys. Lett., 157, 2000, 10.1016/0009-2614(89)87234-3

Perdew J. P., 1986, Phys. Rev. B, 33, 8822, 10.1103/PhysRevB.33.8822

Gill P. M. W., 1996, Mol. Phys., 89, 433, 10.1080/002689796173813

Adamo C., 1998, J. Comput. Chem., 19, 418, 10.1002/(SICI)1096-987X(199803)19:4<418::AID-JCC4>3.0.CO;2-V

Handy N. C., 2001, J. Mol. Phys., 99, 403, 10.1080/00268970010018431

Perdew J. P., 1996, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865

Perdew J. P., 1997, Phys. Rev. Lett., 78, 1396, 10.1103/PhysRevLett.78.1396

Adamson R. D., 1998, Chem. Phys. Lett., 284, 6, 10.1016/S0009-2614(97)01282-7

Hamprecht F. A., 1998, J. Chem. Phys., 109, 6264, 10.1063/1.477267

Boese A. D., 2000, J. Chem. Phys., 112, 1670, 10.1063/1.480732

Boese A. D., 2001, J. Chem. Phys., 114, 5497, 10.1063/1.1347371

Tao J. M., 2003, Phys. Rev. Lett., 91, 146401, 10.1103/PhysRevLett.91.146401

Becke A. D., 1996, J. Chem. Phys., 104, 1040, 10.1063/1.470829

Van Voorhis T., 1998, J. Chem. Phys., 109, 400, 10.1063/1.476577

Hohenberg P., 1964, Phys. Rev. B, 136, 864, 10.1103/PhysRev.136.B864

Kohn W., 1965, J. Phys. Rev. B, 140, 1133, 10.1103/PhysRev.140.A1133

Slater J. C., 1974, Quantum Theory of Molecules and Solids, 4

Stephens P. J., 1994, J. Phys. Chem., 98, 11623, 10.1021/j100096a001

Burke K., 1998, Electronic Density Functional Theory:  Recent Progress and New Directions

Perdew J. P., 1991, Electronic Structure of Solids, 11

Perdew J. P., 1992, Phys. Rev. B, 46, 6671, 10.1103/PhysRevB.46.6671

Perdew J. P., 1993, Phys. Rev. B, 48, 4978, 10.1103/PhysRevB.48.4978.2

Perdew J. P., 1996, Phys. Rev. B, 54, 16533, 10.1103/PhysRevB.54.16533

Lin C. Y., 2004, Aust. J. Chem., 57, 365, 10.1071/CH03263

Adamo C., 1998, J. Chem. Phys., 108, 664, 10.1063/1.475428

Adamo C., 1997, Chem. Phys. Lett., 274, 242, 10.1016/S0009-2614(97)00651-9

Lynch B. J., 2000, J. Phys. Chem. A, 104, 4811, 10.1021/jp000497z

Becke A. D., 1997, J. Chem. Phys., 107, 8554, 10.1063/1.475007

Wilson P. J., 2001, J. Chem. Phys., 115, 9233, 10.1063/1.1412605

Foresman J. B., 1996, Exploring Chemistry with Electronic Structure Methods, 2

Cohen A. J., 2001, Mol. Phys., 99, 607, 10.1080/00268970010023435

Zhao Y., 2005, J. Chem. Phys., 123

Zhao Y., 2006, J. Chem. Theory Comput., 2, 364, 10.1021/ct0502763

Boese A. D., 2004, J. Chem. Phys., 121, 3405, 10.1063/1.1774975

See, 2007, F. Introduction to Computational Chemistry, 2

The basis sets are used with the default types of basis functions (pure or Cartesian) found in Gaussian 03 with the exception of 6-31G(2df,p) in NWChem, which is used with Cartesian functions only.

Shimanouchi T., 1977, J. Phys. Chem. Ref. Data, 6, 993, 10.1063/1.555560

Shimanouchi T., 1972, Tables of Molecular Vibrational Frequencies

We note that removing half of the molecules from the F1 test set at random for B3-LYP/6-31G(d) leads to a scale factor of 0.9598, which is not very different from the scale factor of 0.9613 for the full F1 set. Thus we feel that removing a small number of problem molecules will not have adverse consequences on the calculated scale factor, but it naturally will lead to smaller rmsovvalues. In contrast, leaving such molecules in the analysis is likely to lead to significantly skewed scale factors.

Curtiss L. A., 1991, J. Chem. Phys., 94, 7221, 10.1063/1.460205

Hollas J. M., 1987, Modern Spectroscopy

Herzberg G., 1950, Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules

Huber K. P., 1979, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, 10.1007/978-1-4757-0961-2

Allen W. D., 1990, Chem. Phys., 145, 427, 10.1016/0301-0104(90)87051-C

Clabo D. A., 1988, Chem. Phys., 123, 187, 10.1016/0301-0104(88)87271-9

Martin J. M. L., 1995, J. Chem. Phys., 103, 2589, 10.1063/1.469681

Duncan J. L., 1990, J. Mol. Spectrosc., 140, 13, 10.1016/0022-2852(90)90003-9

Karton A., 2006, J. Chem. Phys., 125, 144108, 10.1063/1.2348881

Koch W., 2000, A Chemist's Guide to Density Functional Theory, 2

Where a range of rmsmolor rmsovvalues is given for a particular theoretical procedure, this refers to the range of results from the 6-31G(d), 6-31+G(d,p), 6-31G(2df,p), 6-311+G(d,p), and 6-311+G(2df,p) basis sets.

Becke A. D., 1993, J. Chem. Phys., 98, 5648, 10.1063/1.464913

Note, ZPVE scale factor and rmsov values are, however, included in Table S10

Irikura K. K., 2005, J. Phys. Chem. A, 109, 8430, 10.1021/jp052793n