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Teoradeorbitalesmoleculares
Orbitalessyp,principalmente.
Soloorbitalesdevalencia,porsimplicidad:
H1s(uno)
C2s,2p(cuatro)
S3s,3p(cuatro)
Cr4s,4p,3d(nueve)
OrbitalesMoleculares
Seformancomocombinacioneslineales
deorbitalesatmicos.
Molculadehidrgeno:H1H2
Orbitalesatmicos:1s1,1s2
1 Zr
Z3
( )
2 a
1s = e E1s =13.6 eV
a3
Combinacioneslineales(2):
------------------
# PM6 Opt Pop=Full
------------------
Charge = 0 Multiplicity = 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.381870
2 1 0 0.000000 0.000000 -0.381870
---------------------------------------------------------------------
OM2
-13.7 eV
OM1
1s 1s
H2O
------------------
# PM6 Opt Pop=Full
------------------
Charge = 0 Multiplicity = 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.112258 0.000000
2 1 0 0.765348 -0.449030 0.000000
3 1 0 -0.765348 -0.449031 0.000000
---------------------------------------------------------------------
--------------------
# ropm6 Opt Pop=full
--------------------
Charge = 0 Multiplicity = 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.529639
2 7 0 0.000000 0.000000 -0.605302
---------------------------------------------------------------------