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Multiple choice
At one bond length the effective two-level molecular Hamiltonian is the matrix
[
a
c
c
b
]
\begin{bmatrix}a & c \\ c & b\end{bmatrix}
[
a
c
c
b
]
with
a
=
−
1.0
a = -1.0
a
=
−
1.0
,
b
=
−
0.5
b = -0.5
b
=
−
0.5
,
c
=
0.3
c = 0.3
c
=
0.3
. Its lower eigenvalue is
(
a
+
b
)
/
2
−
(
(
a
−
b
)
/
2
)
2
+
c
2
(a+b)/2 - \sqrt{((a-b)/2)^2 + c^2}
(
a
+
b
)
/2
−
((
a
−
b
)
/2
)
2
+
c
2
. What ground-state energy does this point on the dissociation curve give?
-1.1405
-0.7500
-1.0000
-0.3595
Check answer