Transitions

E⁽²⁾

Kcal/mol

E(i) − E(j)

(a.u)

F(i, j)

(a.u)

Charge transfer

(me)

O₂₉H₃₀

$n_{{\text{O}}_{\text{29}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{48}}{\text{-H}}_{\text{49}}}^{*}$

1.62

0.80

0.032

3.20

$n_{{\text{Cl}}_{\text{36}}}^{\left(1\right)}\to {\sigma }_{{\text{O}}_{\text{92}}{\text{-H}}_{\text{93}}}^{*}$

2.51

1.14

0.049

3.69

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{66}}{\text{-H}}_{\text{67}}}^{*}$

12.26

0.68

0.082

29.08

$n_{{\text{Cl}}_{\text{36}}}^{\left(3\right)}\to {\sigma }_{{\text{O}}_{\text{92}}{\text{-H}}_{\text{93}}}^{*}$

7.08

0.69

0.063

16.67

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{O}}_{\text{66}}{\text{-H}}_{\text{67}}}^{*}$

19.06

0.81

0.112

38.24

$n_{{\text{Cl}}_{\text{36}}}^{\left(4\right)}\to {\sigma }_{{\text{O}}_{\text{92}}{\text{-H}}_{\text{93}}}^{*}$

25.58

0.82

0.130

50.27

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

5.20

1.01

0.065

8.28

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

5.87

0.83

0.063

11.52

$n_{{\text{O}}_{\text{66}}}^{\left(2\right)}\to {\sigma }_{{\text{C}}_{\text{19}}{\text{-H}}_{\text{21}}}^{*}$

2.57

1.01

0.046

4.15

N₉H₁₀

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

4.62

1.02

0.061

7.15