More on Pople-style basis sets: carbon in the 6-311G basis

[@lseinjr1]

(for *mobile* users) 00:15 Gaussian type orbitals 01:37 GFInput text for carbon in 6-311G 02:03 color-coded GFInput text: number of Gaussians in function (green), exponent (red), coefficient (blue) 03:49 orbital parameters for carbon 1s (core) orbital in 6-311G 04:52 Table 1 05:17 exact mathematical form of six (6) Gaussians used for 1s orbital 06:08 Excel graph of six (6) Gaussians (and their linear combination) used for 1s orbital 07:02 orbital parameters for carbon (valence) 2s and 2p orbitals in 6-311G 09:43 Table 2 10:12 exact mathematical form of three (3) Gaussians used for contracted 2s orbital 10:42 Excel graph of three (3) Gaussians (and their linear combination) used for contracted 2s orbital 11:18 Table 3 11:52 exact mathematical form of three (3) Gaussians used for contracted 2px orbital 13:12 Excel graph of three (3) Gaussians (and their linear combination) used for contracted 2px orbital 14:02 Excel graph of contracted carbon 1s, 2s, and 2px orbitals 15:08 exact mathematical form of three (3) functions used for 2px orbital, the first of three (3) Gaussians, the second and third of one (1) Gaussian each 16:58 orbital parameters for first uncontracted Gaussian for 2px orbital 18:03 orbital parameters for second uncontracted Gaussian for 2px orbital 18:42 Excel graph of three (3) functions for carbon 2px orbitals, one (1) contracted and two (2) uncontracted. Don't forget to like, comment, share, and subscribe!

[@alinalala6945]

Hi, where do you obtain the r value that is found within the exponent? Thanks.

[@lseinjr1]

r is an independent variable. It is the distance of the electron from the nucleus of the atom. When r=0, the electron is actually in the nucleus - this is only possible for s-type orbitals. When r is large, the magnitude of the orbital approaches 0. The magnitude of the orbital squared gives the probability of finding the electron in that region. Does that help?