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QMVIEWS
Sonntag, 10. März 2013
QM 006: INDO One-electron Integrals
In Frank, Computational Chemistry, Eq. 3.86 is
⟨
μ
A
|
h
|
μ
A
⟩
=
⟨
μ
A
|
−
1
2
∇
2
−
V
a
|
μ
A
⟩
−
N
u
c
l
e
i
∑
a
≠
A
⟨
μ
A
|
V
a
|
μ
A
⟩
.
Is there a reason for not writing it as
⟨
μ
A
|
h
|
μ
A
⟩
=
⟨
μ
A
|
−
1
2
∇
2
|
μ
A
⟩
−
N
u
c
l
e
i
∑
a
=
A
⟨
μ
A
|
V
a
|
μ
A
⟩
?
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