By Charles M. Quinn
ISBN-10: 0080488536
ISBN-13: 9780080488530
ISBN-10: 0125696825
ISBN-13: 9780125696821
ISBN-10: 0125696833
ISBN-13: 9780125696838
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Additional resources for Computational Quantum Chemistry: An Interactive Guide to Basis Set Theory
Sample text
10c. 10c. 1. 2. 3. 4. 22: comparison of the numerical radial functions for boron 2p based on Slater functions and the Hehre, Stewart and Pople [sto-3g) approximations to these Slater functions. Again, make a copy of figure of the basic design. xls. 6 and adjust the value of the Slater exponent in cells $G$3 and $G$7. 00, in this exercise and that this leads to a new value for the (2n-1)!! term in cell $G$4. Run the Herman-Skillman program and transfer the output for the 2p orbital in boron to column B of the new spreadsheet.
This parameter is the 'or' factor of the Multiple Scattering Xalpha program, a novel semi-empirical molecular orbital method (44) of that period. Schwarz suggest two possible values for this parameter on the basis of his atomic structure calculations. 76756. 76531. 24 Comparisons of the numerical radial wave function for boron with the Slater and ]sto-3g) approximations. The extra boron data were obtained by running the Herman-Skillman program using the Schwarz values for the Xot exchange term.
B 12 = $B$3*EXP(-$B$2*POWER($A 12,2)) +$C$3" EXP(-$C$2* P O W E R ( $ A 12,2)) +$D$3" EXP(-$D$2*POWER($A 12,2)) +$E$3*EXP(-$E$2*POWER($A 12,2)) 3. , [note the naming system], using the FILL sequence as necessary. Generate the variation of the Ils) orbital with radial distance in the corresponding cells of column F. 1. $F12 -- SQRT(1/PI())*EXP(-$A12) 4. and, similarly, for the other cells of column F. Repeat steps 2 and 3 for the cases of the 12s) Gaussian sets. Since the representation of the exact 12s) function is made using 'Is' Gaussians, the only differences in '2s'!
Computational Quantum Chemistry: An Interactive Guide to Basis Set Theory by Charles M. Quinn
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