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On the spline interpolation of potential energy data
1.For 1D spline theory see L. F. Shampine and R. C. Allen, Jr., Numerical Computing: An Introduction, (W. B. Saunders, Philadelphia, 1973). 2D and 3D splines are described in Ref. 3 and references therein.
2.D. R. McLaughlin and D. L. Thompson, J. Chem. Phys. 59, 4393 (1973).
3.N. Sathyamurthy and L. M. Raff, J. Chem. Phys. 63, 464 (1975). The spline routines have recently been made available as QCPE 322 from the Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana.
4.N. Sathyamurthy, G. E. Kellerhals, and L. M. Raff, J. Chem. Phys. 64, 2259 (1976).
5.N. Sathyamurthy, R. Rangarajan, and L. M. Raff, J. Chem. Phys. 64, 4606 (1976).
6.C. Stroud, N. Sathyamurthy, R. Rangarajan, and L. M. Raff, Chem. Phys. Lett. 48, 350 (1977).
7.C. W. Bauschlicher, Jr., K. Haber, H. F. Schaefer III, C. F. Bender, J. Am. Chem. Soc. 99, 3610 (1977).
8.X. Chapuisat and Y. Jean, in Topics in Current Chemistry, Vol. 68 (Springer, New York, 1976), p. 1.
9.N. Sathyamurthy and L. M. Raff, J. Chem. Phys. 66, 2191 (1977).
10.(a) P. J. Kuntz, Chem. Phys. Lett. 16, 581 (1972);
10.(b) L. M. Raff, D. L. Thompson, L. B. Sims, and R. N. Porter, J. Chem. Phys. 56, 5998 (1972).
11.S. K. Gray, J. S. Wright, and X. Chapuisat, Chem. Phys. Lett. 48, 155 (1977).
12.J. S. Wright and S. K. Gray (to be published).
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