Agust,heima,...Mars08/HClF1D2Q-130308vhwak.pxp Agust,www,...Mars08/HClF1D2Q-130308vhwak

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Agust,heima,...Mars08/HClF1D2Q-130308vhwak.pxp Agust,www,...Mars08/HClF1D2Q-130308vhwak.pptAgust,heima,...Mars08/excel files/F1,8-V14,8interaction37-130308ak.xls

General and H37Cl analysis

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5004003002001000

pnt

pnt

Agust,heima,...Mars08/HClF1D2Q-130308vhwak.pxp

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Cl-containing part:


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300

250

200

150

100

50

0

x103

85.3885.3685.3485.3285.30x103

Integral: H++35Cl++H35Cl++37Cl++H37Cl+

H37Cl+

37Cl+

H35Cl+

35Cl+ H+

HCl F1(1,0)

data from Wangfilename: F21325-2134712/03/2008


2xhv

5

37 isotope

delta / d=E10-E20 (E1-E2)/2 W12**2 c d c**2 d**2 c**2+d**2

nju1 = 85342.1

nju2= 85327.05 7.526056

W12= 0 5.486731632 7.526056 0 1 0 1 0 1

W12= 0.2 5.472131577 7.526056 0.04 0.999335 0.036476 0.99867 0.00133 1

W12= 0.4 5.428095799 7.526056 0.16 0.997325 0.073099 0.994657 0.005343 1

W12= 0.6 5.353898019 7.526056 0.36 0.993929 0.110023 0.987895 0.012105 1

W12= 0.8 5.24825914 7.526056 0.64 0.989074 0.147417 0.978268 0.021732 1

W12= 1 5.109229296 7.526056 1 0.982649 0.185476 0.965599 0.034401 1

W12= 1.2 4.933986623 7.526056 1.44 0.974489 0.224435 0.949629 0.050371 1

W12= 1.4 4.718498066 7.526056 1.96 0.964361 0.264591 0.929992 0.070008 1

W12= 1.6 4.456929885 7.526056 2.56 0.951922 0.306341 0.906155 0.093845 1

W12= 1.8 4.140558416 7.526056 3.24 0.936656 0.35025 0.877325 0.122675 1

W12= 2 3.75555908 7.526056 4 0.917736 0.39719 0.84224 0.15776 1

W12= 2.2 3.277838312 7.526056 4.84 0.893703 0.448658 0.798706 0.201294 1

W12= 2.25 3.139143832 7.526056 5.0625 0.886604 0.462529 0.786067 0.213933 1

W12= 2.3 2.990689553 7.526056 5.29 0.878942 0.476929 0.772538 0.227462 1

W12= 2.35 2.83094048 7.526056 5.5225 0.870621 0.491955 0.757981 0.242019 1

W12= 2.4 2.657860794 7.526056 5.76 0.861515 0.507732 0.742208 0.257792 1

W12= 2.45 2.468648213 7.526056 6.0025 0.851449 0.524438 0.724965 0.275035 1

W12= 2.5 2.259252974 7.526056 6.25 0.840169 0.542325 0.705883 0.294117 1

W12= 2.55 2.023418889 7.526056 6.5025 0.82728 0.56179 0.684392 0.315608 1

W12= 2.6 1.750492502 7.526056 6.76 0.812109 0.583506 0.659521 0.340479 1

W12= 2.65 1.419233596 7.526056 7.0225 0.793305 0.608824 0.629333 0.370667 1

W12= 2.7 0.971711891 7.526056 7.29 0.767171 0.641443 0.588551 0.411449 1

W12= 2.705 0.914398163 7.526056 7.317025 0.763759 0.645501 0.583328 0.416672 1

W12= 2.71 0.853126017 7.526056 7.3441 0.760095 0.649812 0.577744 0.422256 1

W12= 2.715 0.78697141 7.526056 7.371225 0.756119 0.654434 0.571716 0.428284 1

W12= 2.72 0.714579597 7.526056 7.3984 0.751744 0.659455 0.565119 0.434881 1

W12= 2.725 0.633817008 7.526056 7.425625 0.746833 0.665012 0.557759 0.442241 1

W12= 2.73 0.540947317 7.526056 7.4529 0.741145 0.671345 0.549296 0.450704 1

W12= 2.735 0.42816352 7.526056 7.480225 0.734179 0.678956 0.539018 0.460982 1

W12= 2.74 0.271705723 7.526056 7.5076 0.724403 0.689376 0.52476 0.47524 1

W12= 2.745 #NUM! 7.526056 7.535025 #NUM! #NUM! #NUM! #NUM! #NUM!



6

37 isotope

delta / d=E10-E20 (E1-E2)/2 W12**2 c d c**2 d**2 c**2+d**2

nju1 = 85342.1

nju2= 85327.05 7.526056

W12= 0 5.486731632 7.526056 0 1 0 1 0 1

W12= 0.2 5.472131577 7.526056 0.04 0.999335 0.036476 0.99867 0.00133 1

W12= 0.4 5.428095799 7.526056 0.16 0.997325 0.073099 0.994657 0.005343 1

W12= 0.6 5.353898019 7.526056 0.36 0.993929 0.110023 0.987895 0.012105 1

W12= 0.8 5.24825914 7.526056 0.64 0.989074 0.147417 0.978268 0.021732 1

W12= 1 5.109229296 7.526056 1 0.982649 0.185476 0.965599 0.034401 1

W12= 1.2 4.933986623 7.526056 1.44 0.974489 0.224435 0.949629 0.050371 1

W12= 1.4 4.718498066 7.526056 1.96 0.964361 0.264591 0.929992 0.070008 1

W12= 1.6 4.456929885 7.526056 2.56 0.951922 0.306341 0.906155 0.093845 1

W12= 1.8 4.140558416 7.526056 3.24 0.936656 0.35025 0.877325 0.122675 1

W12= 2 3.75555908 7.526056 4 0.917736 0.39719 0.84224 0.15776 1

W12= 2.2 3.277838312 7.526056 4.84 0.893703 0.448658 0.798706 0.201294 1

W12= 2.25 3.139143832 7.526056 5.0625 0.886604 0.462529 0.786067 0.213933 1

W12= 2.3 2.990689553 7.526056 5.29 0.878942 0.476929 0.772538 0.227462 1

W12= 2.35 2.83094048 7.526056 5.5225 0.870621 0.491955 0.757981 0.242019 1

W12= 2.4 2.657860794 7.526056 5.76 0.861515 0.507732 0.742208 0.257792 1

W12= 2.45 2.468648213 7.526056 6.0025 0.851449 0.524438 0.724965 0.275035 1

W12= 2.5 2.259252974 7.526056 6.25 0.840169 0.542325 0.705883 0.294117 1

W12= 2.55 2.023418889 7.526056 6.5025 0.82728 0.56179 0.684392 0.315608 1

W12= 2.6 1.750492502 7.526056 6.76 0.812109 0.583506 0.659521 0.340479 1

W12= 2.65 1.419233596 7.526056 7.0225 0.793305 0.608824 0.629333 0.370667 1

W12= 2.7 0.971711891 7.526056 7.29 0.767171 0.641443 0.588551 0.411449 1

W12= 2.705 0.914398163 7.526056 7.317025 0.763759 0.645501 0.583328 0.416672 1

W12= 2.71 0.853126017 7.526056 7.3441 0.760095 0.649812 0.577744 0.422256 1

W12= 2.715 0.78697141 7.526056 7.371225 0.756119 0.654434 0.571716 0.428284 1

W12= 2.72 0.714579597 7.526056 7.3984 0.751744 0.659455 0.565119 0.434881 1

W12= 2.725 0.633817008 7.526056 7.425625 0.746833 0.665012 0.557759 0.442241 1

W12= 2.73 0.540947317 7.526056 7.4529 0.741145 0.671345 0.549296 0.450704 1

W12= 2.735 0.42816352 7.526056 7.480225 0.734179 0.678956 0.539018 0.460982 1

W12= 2.74 0.271705723 7.526056 7.5076 0.724403 0.689376 0.52476 0.47524 1




Agust,heima,...Mars08/excel files/F1,8-V14,8interaction37-130308ak.xls

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H37Cl

Interaction strength, W12 / cm-1

Frac

tion

in s

tate

1 (F

) / c

**2

W12 < 2.745 cm-1

8

200

150

100

50

0

35302520151050

9

1010

9

J´(H35Cl)

J´(H37Cl)234

5

6

78

9

H+

4 4 5 6 7 7 8 8

155 154 146 134 119 118 106 105

-41 -24 8 -54 19 -8 -43 -62

-429 -353 -321 -483 -70 -70 -749 -1482

-213 -153 -245 -165 -24 -60 -151 -423

-54 -40 -8 -41 14 -27 -37 -68

-35 -2 22 -25 -8

sum: -526 -428 -606 -473 -153 -142 -765 -1671 I(H+)

0.010794 0.009971 0.01251 0.010353 0.023721 0.025111 0.174101 0.175102 Irel(H+)

8 8

106 105

162 164

35 -213

-70 -361

-110 -445

16 -173

165 159

-774 -1853 I(Cl+)

0.176149 0.194174 Irel(Cl+)

37Cl+:

=J´

See: agust, heima, ...Mars08/excel files/HClFX37integr-130308ak.xls

=J´

10

HCl+

4 4 5 6 7 7 8 8

155 154 146 134 119 118 106 105

145 167 197 140 229 178 165 159

-1719 -2398 -1574 -2156 -3 -60 57 8

-10696 -9949 -9478 -10488 -1010 -987 -611 -1776

-14428 -11603 -13253 -11949 -1552 -1256 -1040 -2339

-15414 -12845 -15692 -15940 -2234 -1854 -1398 -2951

-5659 -5060 -7077 -4379 -482 -599 -582 -1641

-41 -132 -235 -38 178 124 143 70

240 232 245 242 256 223 192 199

sum -48732 -42924 -48443 -45688 -6450 -5655 -4394 -9543 I(HCl+)

1 1 1 1 1 1 1 1 Irel(Hcl+)

0 0 0 0 0 0 0.176149 0.194174 Irel(Cl+)

0.010794 0.009971 0.01251 0.010353 0.023721 0.025111 0.174101 0.175102 Irel(H+)

av. H+ 0.01541

AF+AV 1.35025 1.369276

AF 1.01541

c**2 0.752016 0.741567

i.e. About 75 % in F, v´=1, J´ = 8

=J´

=AF/(AF+AV)

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0.6

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1

1.2

4 4 5 6 7 7 8 8

H37Cl+

J´

37Cl+

H+

Method 1:

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H37Cl


Frac

tion

in s

tate

1 (F

) / c

**2

W12 < 2.745 cm-1

i..e W12 = 2.3-2.4 cm-1

13

Unbelieveable:

i..e W12 = 2.3-2.4 cm-1 is about the same as for H35Cl!!!!:

http://www.hi.is/~agust/rannsoknir/rempi/hcl/Mars08/cc%20evaluation-100308ak.ppt

http://www.hi.is/~agust/rannsoknir/rempi/hcl/Mars08/cc%20evaluation-100308ak.ppt

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Method 2using J´=7:

V, v´=14

J H+ 37Cl+ H37Cl+ sum

7 0.801953 1 0.467225 2.269177 :A(i)

Irel(Hcl+) 5.677003 5.150027

Irel(Cl+) 1 1

Irel(H+) 0.988372 0.901781

sum: 7.665375 7.051808 A(ii)

C**2(2) 0.70397 0.678213 (A(ii)-A(i))/A(ii)

i.e. fraction about 0.70 – 0.68 (68-70 %)

See: agust, heima, ...Mars08/excel files/HClFX37integr-130308ak.xls

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1.0

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2.52.01.51.00.50.0


H37Cl


Frac

tion

in s

tate

1 (F

) / c

**2

W12 < 2.745 cm-1

i..e W12 = 2.5 cm-1

Agust,heima,...Mars08/HClF1D2Q-130308vhwak.pxp Agust,www,...Mars08/HClF1D2Q-130308vhwak

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