C2p3-21G

C2p3-21G - 0.8606190000D+00 SP 1 1.00 0.1958570000D+00...

Info iconThis preview shows page 1. Sign up to view the full content.

View Full Document Right Arrow Icon
Colby College Carbon Atom Gaussian Atomic Orbitals 2p x orbital with Z eff =1.5 for the Hydrogen-like orbital along the x-axis 0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45 0 0.5 1 1.5 2 2.5 3 r (Å) 2p gaussian H-atom 2p Carbon 3-21G basis set as listed in Gaussian94. α i -1 ) d si d xi C S 3 1.00 0.1722560000D+03 0.6176690000D-01 0.2591090000D+02 0.3587940000D+00 0.5533350000D+01 0.7007130000D+00 SP 2 1.00 0.3664980000D+01 -0.3958970000D+00 0.2364600000D+00 0.7705450000D+00 0.1215840000D+01
Background image of page 1
This is the end of the preview. Sign up to access the rest of the document.

Unformatted text preview: 0.8606190000D+00 SP 1 1.00 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Ψ 2px (inner) = 0.2365 g x ( 3.665 ,r) + 0.8606 g x ( 0.771 ,r) Ψ 2px (outer) = 1.00 g x ( 0.196 ,r) Ψ 2px = 0.55646 Ψ 2px (inner) + 0.58708 Ψ 2px (outer) Even though we are comparing the Gaussian orbitals with H-atom style orbitals, note that the H-atom orbitals are not the correct orbitals for any multi-electron atom. Ψ 2px...
View Full Document

Ask a homework question - tutors are online