Transitions

E⁽²⁾

Kcal/mol

E(i) − E(j)

(a.u)

F(i, j)

(a.u)

Charge transfer

(me)

O₂₉H₃₀

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{48}}{\text{-H}}_{\text{49}}}^{*}$

2.30

0.95

0.043

4.10

$n_{{\text{Cl}}_{\text{36}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{40}}{\text{-H}}_{\text{42}}}^{*}$

3.07

0.83

0.045

5.88

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{C}}_{\text{40}}{\text{-H}}_{\text{42}}}^{*}$

7.70

0.63

0.062

19.37

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{C}}_{\text{40}}{\text{-H}}_{\text{42}}}^{*}$

5.81

0.71

0.058

13.35

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{O}}_{\text{48}}{\text{-H}}_{\text{49}}}^{*}$

35.76

0.75

0.145

74.76

$n_{{\text{O}}_{\text{46}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{29}}{\text{-H}}_{\text{30}}}^{*}$

7.84

1.05

0.081

11.90

$n_{{\text{O}}_{\text{46}}}^{\left(2\right)}\to {\sigma }_{{\text{O}}_{\text{29}}{\text{-H}}_{\text{30}}}^{*}$

4.33

0.82

0.054

8.67

$n_{{\text{O}}_{\text{48}}}^{\left(1\right)}\to {\sigma }_{{\text{C}}_{\text{26}}{\text{-H}}_{\text{28}}}^{*}$

1.60

1.00

0.036

2.59

$n_{{\text{O}}_{\text{48}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{26}}{\text{-H}}_{\text{28}}}^{*}$

1.76

0.74

0.032

3.74

N₉-H₁₀

$n_{{\text{O}}_{\text{46}}}^{\left(1\right)}\to {\sigma }_{{\text{N}}_{\text{9}}{\text{-H}}_{\text{10}}}^{*}$

1.60

1.01

0.036

2.54

$n_{{\text{O}}_{\text{48}}}^{\left(2\right)}\to {\sigma }_{{\text{N}}_{\text{9}}{\text{-H}}_{\text{10}}}^{*}$

2.64

0.77

0.040

5.40