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6. The 1s Slater-type orbital is given by STO = 45e-3r with 3 = 1.24. The contracted Gaussian-type orbital (CGTO) is the
Posted: Fri Apr 29, 2022 11:36 am
by answerhappygod
- 6 The 1s Slater Type Orbital Is Given By Sto 45e 3r With 3 1 24 The Contracted Gaussian Type Orbital Cgto Is The 1 (38.4 KiB) Viewed 25 times
6. The 1s Slater-type orbital is given by STO = 45e-3r with 3 = 1.24. The contracted Gaussian-type orbital (CGTO) is the sum of three primitive Gaussian- type orbital (PGTO): CGTO = {}=1b;e-a;r?. Use the following values for the coefficients, bj, and the exponential parameters, aj. Index 1 2 3 b; 1.25 1.34 0.75 aj 4.124 0.653 0.182 PGTO1 PGTO2 PGTO3 a) Make plots of PGT01, PGTO2, PGTO3, CGTO, and STO on the same graph so they can be compared easily. All distances are in units of the Bohr radius (a.) from 0.0 to 4.0 a, with 0.1 a, interval. b) Change the values of the coefficients b; to see if a better fit can be obtained. be app?