Optimization of parameters for semiempirical methods. III Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb, and Bi

Journal of Computational Chemistry - Tập 12 Số 3 - Trang 320-341 - 1991
James J. P. Stewart1
1The Frank J. Seiler Research Laboratory, United States Air Force Academy, Colorado Springs, Colorado 80840

Tóm tắt

AbstractUsing a recently developed procedure for optimizing parameters for semiempirical methods,1 PM3 has been extended to a total of 28 elements. Average ΔHf errors for the newly parameterized elements are Be: 8.6, Mg: 8.4, Zn: 5.8, Ga: 14.9, Ge: 11.4, As: 8.5, Se: 11.1, Cd: 2.6, In: 11.3, Sn: 9.0, Sb: 13.7, Te: 11.3, Hg: 6.8, Tl: 6.5, Pb: 7.4, and Bi: 10.9 kcal/mol. For some elements the paucity of data has resulted in a method, which, while highly accurate, is likely to be only poorly predictive.

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Tài liệu tham khảo

10.1002/jcc.540100208

10.1002/jcc.540110414

10.1021/om00116a031

10.1002/jcc.540110413

10.1021/ja00457a004

10.1021/ja00299a024

10.1021/ja00457a005

10.1021/ja00471a020

10.1002/jcc.540020412

10.1021/om00133a029

10.1002/jcc.540070206

10.1002/jcc.540040207

Dewar M. J. S., 1988, Organometallics, 8, 1544, 10.1021/om00108a028

10.1002/jcc.540040412

10.1002/jcc.540050413

10.1021/om00130a010

10.1016/0166-1280(88)80074-5

10.1021/om00150a020

10.1016/0166-1280(89)85145-0

M. J. S.DewarandY‐CYuan J. Inorg. Chem. submitted for publication.

10.1021/om00092a044

M. J. S.Dewar D. R.Kuhn andE. F.Healy to be published.

10.1021/om00108a029

Liotard D. A., 1989, Quant. Chem. Prog. Exch. Bull., 9, 123

10.1002/9783527619825

Chase M. W., 1985, J. Phys. Chem. Ref. Data, 14, 10.1063/1.555517

10.1002/jcc.540100209

Almeninngen A., 1964, J. Chem. Phys., 40, 3434, 10.1063/1.1725019

10.3891/acta.chem.scand.22-3030

10.1107/S0567740872008556

10.1107/S0567740872004820

10.1063/1.432210

S.Tomoda M.Shimoda M.Sanami Y.Takeuchi andY.Litaka J. Chem. Soc. Chem. Commun. 1304(1989).

Armstrong D. R., 1973, J. Chem. Soc., Dalton, 838

Wagman D. D., 1982, J. Phys. Chem. Ref. Data Suppl., 11, 2

10.1063/1.1701475