HCl, Deperturbation
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HCl, Deperturbation E1, V14, V15 (slides 2-7 ) E0, V10, V11 (slides 8-10 ) PowerPoint PPT Presentation


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HCl, Deperturbation E1, V14, V15 (slides 2-7 ) E0, V10, V11 (slides 8-10 ) https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PPT-300712ak.ppt https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/XLS-300712ak.xls

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HCl, Deperturbation E1, V14, V15 (slides 2-7 ) E0, V10, V11 (slides 8-10 )

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Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, Deperturbation

E1, V14, V15 (slides 2-7 )

E0, V10, V11 (slides 8-10 )

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PPT-300712ak.ppt

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/XLS-300712ak.xls

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-300712ak.pxp

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-010812ak.pxp

Instruction about how to perform deperturbation calculations:

https://notendur.hi.is/jil3/Instruction/Deperturbedprocedure.htm &https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/DOC-020812jla.doc

Information sheet (for HCl, Ei; i = 0,1 & V(v´); v = 10,11,14,15):

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/DOC-020812jl.doc


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

v1,v2,v3

V15

E1

V14

Unrealistic region

123

W/cm-1

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-300712ak.pxp Lay:0, Gr:0


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E1, V14, V15

B1

Unrealistic region

123

W/cm-1

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-300712ak.pxp Lay:1, Gr:1


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E1, V14, V15

D1

Deviation of D1 from 0 is a resonable

measure of distortion, i.e. one might

expect D1 (unperturbed) to be close

to zero analogous to that for

X(HCl) (De= 5.3194E-4 = 0.53E-3=+0.00053<= NIST) and

X(HCl+) (De= 5.477E-4 = 0.547E-3=+0.000547<= NIST )

Unrealistic region

123

W/cm-1

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-300712ak.pxp Lay:2, Gr:2


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E1, V14, V15

W12(max)=DE/2 = 246/2=

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/XLS-300712ak.xls


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E1, V14, V15

D1

+0.000596!

0

-6.71E-05

-0.00078

124.6

W/cm-1

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-300712ak.pxp Lay:3, Gr:3


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E1, V14, V15

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/XLS-300712ak.xls


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

B1

( )

( )

( )

( ): unrealistic points

( )

D1

=> correlation between B1 and D1, i.e. highest B1 value for D1 closest to 0

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-300712ak.pxp Lay:8, Gr:8


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E0, V10, V11

v1,v2,v3

V11

E0

83697

Unrealistic

region

V10

W/cm-1

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-300712ak.pxp Lay:7, Gr:7


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E0, V10, V11

B1

W/cm-1

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-300712ak.pxp Lay:4, Gr:4


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E0, V10, V11

D1

W/cm-1

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-300712ak.pxp Lay:5, Gr:5


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E0, V10, V11

B1

D1

=> correlation between B1 and D1, i.e. highest B1 value for D1 closest to 0

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-300712ak.pxp Lay:6, Gr:6


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E0, V10, V11

No significant change in D(v1)

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/XLS-300712ak.xls


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

Let´s perform dep. calculations for different W´s

(i.e. WH¹ WL) for E1,V14, V15:


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E1, V14, V15 for W2 = 123

v1

W3 / WH

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-010812ak.pxp; Lay:2, Gr:2


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E1, V14, V15 for W2 = 123

B1

W3 / WH

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-010812ak.pxp; Lay:0, Gr:0


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E1, V14, V15 for W2 = 123

D1

D(D1) = 0 – 0.001 cm-1

W3 / WH

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-010812ak.pxp; Lay:1, Gr:1


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E1, V14, V15 for W2 = 123, W3 CHANGES as above

B1

D(D1) = 0 – 0.001 cm-1

D1

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-010812ak.pxp; Lay:3, Gr:3


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E1, V14, V15 for W2 = 123, W3 CHANGES

Only small increase in W3 from 123 to about 129 (for W2 = 123)

-improves D1 (= +0.0006 cm-1)

-increases B1 from 9.97 to 10,096 cm-1

-causes small increase in v1 ( 85845 -> 85848 cm-1)

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/XLS-300712ak.xls


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

  • I tried

  • –to fix D1, and to vary W2 & W3 => W2 = 123 W3 = 110 +/- big error (typically)!

  • - to use W2 = 125 and to vary W3 => W3 ca. 125 best!


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

Now let´s check E0,....:

Comparison with Fields work:

https://notendur.hi.is/agust/rannsoknir/papers/HCl/jcp109-8374-98.pdf:

Try this


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

v1

W3 / WH

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-020812ak.pxp ; Lay:6, Gr:6


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E0, V10, V11 for W2 = 187

B1

W3 / WH

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-020812ak.pxp ; Lay:4, Gr:4


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E0, V10, V11 for W2 = 187

D1

D(D1) = 0 – 0.001 cm-1

W3 / WH

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-020812ak.pxp ; Lay:5, Gr:5


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

HCl, E0, V10, V11 for W2 = 187, W3 CHANGES as above

B1

D1

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/PXP-020812ak.pxp ; Lay:7, Gr:7


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

No significant change in D(v1)

https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/XLS-300712ak.xls


Hcl deperturbation e1 v14 v15 slides 2 7 e0 v10 v11 slides 8 10

Now it looks like:

1) E1: B1= 10.10, D1 = +0.0006 , W2 = 123, W3 = 129

2) E0: B1= 9.01, D1= +0.0004, W2 = 187, W3= 193.5

2) Could it be that W2 <187 and W3 > 193.5 For E0, V10,V11?

Search for D1 <0.001 and B1 > 9.01 for E0, V10,V11

=>

By trying W2 =180 and varying W3 > 180 =>

B1(max)= 8.37 only for D1(min) = -0.0051 (for W3 = 197) and

V1= 83755 (which is even higher and makes D(v1) still smaller

Ergo: this is not convincing

Could W2 > 187 and W3 still higher?

Tried: W2=190 and varying W3 >190 =>B1(max)= 9.1 for D1(min) = 0 (for W3 = 193) and

V1 = 83700 => no big change in D(v1)

&

Tried: W2 = 195 and varying W3 > 195 =>B1(max)=9.2 for D1(min) = -0.0009 (NB D1 <0, always)V1 = 83709 => no big change in D(v1)

Best

Results!

In agreement with Field et al.!

No improvements!

See: https://notendur.hi.is/agust/rannsoknir/rempi/hcl/July12/XLS-300712ak.xls


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