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LiHcndo

LiHcndo - Data file for LiH 1 231-0.805 0.00 0.00 0.805...

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Colby College Data file for LiH: 1 231 1H = 2625.5 kJ/mol -0.805 0.00 0.00 1H = 627.52 kcal/mol 0.805 0.00 0.00 1H = 27.2116 eV 1H = 219,476.6 cm -1 Output file for LiH COULOMBIC REPULSION INTEGRALS (BOTTOM TRIANGLE) AND INTERNUCLEAR DISTANCES (TOP TRIANGLE) 3 1 Atomic Number: Li (z=3) H(z=1) 3 0.2361 3.0425 3.043*0.529Å = 1.61Å 1 0.2539 0.7500 OVERLAP MATRIX 1 1 1 1 2 1 1.0 0. 0. 0. 0.392 1 0. 1.0 0. 0. 0.505 1 0. 0. 1.0 0. 0. 1 0. 0. 0. 1.0 0. 2 0.392 0.505 0. 0. 1.0 d τ = 0.392 2s 1s Li H d τ = 0.505 2p x 1s Li H SCF EIGENVALUES (A.U.) AND ASSOCIATED EIGENVECTORS EIGENVECTORS LISTED IN COLUMNS -0.4818 0.0322 0.0767 0.0767 0.2186 1 2 3 4 5 2s: 1 0.424 0.823 0. 0. 0.379 2p x 1 0.429 -0.551 0. 0. 0.716 2p y 1 0. 0. 0. 1.000 0. 2p z 1 0. 0. 1.000 0. 0. 1sH 2 0.798 -0.141 0. 0. -0.587 σ 1 = 0.424 2s(Li) + 0.429 2p x (Li) + 0.798 1s(H) σ 2 = 0.823 2s(Li) - 0.551 2p x (Li) - 0.141 1s(H) 0.25 0 -.25 -.50 2s 2p 2p y z 1s 1 2 3 4 5 Li H E fraction ionic = H coefficients 2 - Li coefficients 2 H coefficients 2 + Li coefficients 2 fraction ionic = (0.798) 2 - (0.424) 2 - (0.429) 2 (0.798) 2 + (0.424) 2 + (0.429) 2 = 0.272 = 27.2% Li + H -
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Colby College c ij = coefficient for MO i and atomic orbital j Electron Density (CNDO version) d a = j on a i=1 m n i c ij 2 for atom a and MO i with n i electrons all MO’s
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