1. Summary of shift analysis by method: http://www3.hi.is/~agust/rannsoknir/rempi/hcl/Jan11/PDF-020111ak.pdf

2. B-state analysis (AK)

3.  E J´,J´-1 J´ agust,heima,...Jan11/PXP-190111ak.pxp, Lay:0 Gr: 0 line fit => a = -6.6757 ± 1.77 b = 19.75 ± 0.307

4. HCl, "B state analysis" J´nju(Q), GreenE(J´´)E(J´)=nju(Q)+E(J´´)DE(J´,J´+1)B stateV(v´=20) EDEDE0E0D(E-E0)EV(J´)EV0 W12W´12 288952.362.6206402489014.9206489014.92089107.61 388942125.204648989067.2046552.28400952.574389067.490.29029189126.4789126.18 488930.6208.593011589139.1930171.98836372.324389139.820.62622989152.9489152.31 2.8664610.64096 588920.3312.736885989233.0368993.84387492.074389231.891.14334689187.5489188.68 688906.8437.575219689344.37522111.33833111.824389343.720.65737989227.0389227.69 788891.4583.034749489474.43475130.05953131.574389475.290.857391 888877.6749.03000289626.63152.19525151.324389626.620.013562 J´nju(Q), GreenE(J´´)E(J´)=nju(Q)+E(J´´)DE(J´,J´+1)B stateV(v´=20) EDEDE0E0D(E-E0)EV(J´)EV0 W12W´12 288952.362.6206402489014.9206489014.630.29029189107.6189107.32 388942125.204648989067.2046552.28400952.574389067.2089126.47 488930.6208.593011589139.1930171.98836372.324389139.530.33593789152.9489152.6 2.1225630.47462 588920.3312.736885989233.0368993.84387492.074389231.61.43363789187.5489188.97 688906.8437.575219689344.37522111.33833111.824389343.430.94767189227.0389227.98 788891.4583.034749489474.43475130.05953131.5743894750.5671 888877.6749.03000289626.63152.19525151.324389626.330.303853 agust,heima,...Jan11/XLS-190111ak.xls

5. HCl, j(  =1)

6.  E(J´,J´-1) J´ agust,heima,....Sept10/PXP-311210ak.pxp; Lay:2, Gr:3 &.. j(  =1; Q) Green Line fit: a = 21.667 ± 3.02 b = 18.358 ± 0.498 Green E(J´) Q 89030.28 89087.02 89166.7 89261.19 89374.94 89506.18 89656.63 J´ 0 1 2 3 4 5 6 7 agust,heima,....Sept10/XLS-211210ak.xls

7. Different ways to evaluted W12 (W12´) from E0(J´), E(J´) and EV(J´) via  (J´) (= E(J´)-E0(J´)), see: http://www3.hi.is/~agust/rannsoknir/rempi/hcl/Jan11/PDF-020111ak.pdf agust,heima,...Jan11/XLS-020111ak.xls The above calculation for E0 evaluations is based on E(J´=7) = E0(J´=7) j(1)V, v´=20 H35Cl j(1) V,v´=20W12W12´ J´E(J´)=nju(Q)+E(J´´)EV(J´)=nju(Q)+E(J´´)commentDE0DEE0D(E-E0)EV0 089085.6 189030.2776289092.4740.02589030.970.68913252289091.78087lower6.5102914.603471 289087.0206489107.6158.38356.74302389089.352.32910920189105.28089lower6.5215122.662396 389166.7046589126.4776.74179.68400989166.090.61389950789127.0839higher4.9318511.423703 489261.1930189152.9495.09994.48836389261.190.00326207389152.94326higher0.5942380.132876 589374.9368989187.54113.46113.7438789374.650.2901364689187.83014higher7.3679371.345195 689506.1752289227.03131.82131.2383389506.460.28652987989227.31653higher#NUM! 789656.63475150.17150.4595389656.630

8. j(0+):

9. = 19.657 J´ = 2B´J´=> B´= 9.8285 cm-1  E J´,J´-1 J´ agust,heima,...Sept10/aHCl(3+1)j3S(0)Calc-221210ak.pxp; Lay:15, Gr: 19 j(0+), Q, H35Cl

10. j(0+)V, v´=21 H35Cl AK(4) assignmentj(0+) V,v´=21W12 J´E(J´)=nju(Q)+E(J´´)EV(J´)=nju(Q)+E(J´´)commentDE0DEE0D(E-E0)EV0 08928289607.3 J´-6189301.3776289613.9776219.65719.3776289301.38089613.980 J´-5289339.9206489627.2206439.31438.5430289340.690.77097789626.4514.86295 J´-4389397.3046589647.2046558.97157.3840189399.662.35796889644.8524.15981 J´-3489475.3930189674.2930178.62878.0883689478.292.89760589671.423.83144 J´-2589571.7368989708.4368998.28596.3438789576.584.83873189703.625.25948 J´-1689683.8752289755.59086Diffuse peak117.942112.138389694.5210.642489744.9525.49443 J´789844.13475137.599160.2595 889995.33157.256151.1953 990172.56329176.913177.2333 1090369.41473196.57196.8514 Good consistancy In W12 values! agust,heima,...Jan11/XLS-010111ak.xls The above calculation for E0 evaluations is based on E(J´=1) = E0(J´=1)