I 2 1 hv I 2Ry Data analysis

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I 2 + 1 hv -> I 2**(Ry) -> Data analysis + I +

I 2 + 1 hv -> I 2**(Ry) -> Data analysis + I + Content: ca. pages: e-mail from Balint………………………………………………. spectra………………………………………………………. energetics……………………………………………………. Comparison of the I 2 spectra with our spectra from 1991………………. Comparison of I 2 and F 2 spectra…………………………………… Spectra simulation………………………………………………. from the literature about Br 2 and I 2…………………………………. Ion-pair states………………………………………………… Assignments of Rydberg states (warning)………………………………. . Papers………………………………………………………. . From NIST……………………………………………………. . Spectra relative intensities………………………………………… Energetics……………………………………………………. . IE(I 2) (NIST vs. Venkateswarlu…………………………………… 2 3 4 -5 6 -9 10 11 -12 11 -13 14 15 16 -17 18 19 -21 23 -38 39 I Update: 201215 https: //notendur. hi. is//~agust/rannsoknir/Balint/PPT-191217. pptx

I 2 + 1 hv -> I 2**(Ry) -> I+ + I- s be

I 2 + 1 hv -> I 2**(Ry) -> I+ + I- s be i h t d Coul onal ds; n i t a a O b t l ro re? N rationa u t c stru are vib e Thes ide 12 l See s 100 V (wave 1 vs wave 0) 500 V 250 V (wave 3 vs wave 2) e. V https: //notendur. hi. is/~agust/rannsoknir/Balint/PXP-191217. pxp; Lay 0, Gr 0 500 V; Low resol. https: //notendur. hi. is/~agust/rannsoknir/Balint/I 2 -191217. xlsx; sheet: I 2

We need an energetic diagram (showing energy thresholds, excitations (and potential curves)) for I

We need an energetic diagram (showing energy thresholds, excitations (and potential curves)) for I 2, I 2+ and I+ + I-…. . https: //notendur. hi. is/~agust/rannsoknir/Balint/I 2 -energetics-191219. xlsx; sheet= I 2

I+ + e + I 12. 00 e. V / 96750. 53 cm-1 E/cm-1

I+ + e + I 12. 00 e. V / 96750. 53 cm-1 E/cm-1 I 2+(X) 9. 3 e. V / 75069. 2 cm-1 I+ + I- 8. 94 e. V / 72077. 66 cm-1 I + I 1. 54 e. V / 12455. 43 cm-1 I 2(X) r(A) https: //notendur. hi. is/~agust/rannsoknir/Balint/PXP-191219. pxp ; Lay 0, Gr 0

https: //notendur. hi. is/agust/rannsoknir/papers/cpl 179 -263 -91 a. pdf Vibrational structure analysis:

https: //notendur. hi. is/agust/rannsoknir/papers/cpl 179 -263 -91 a. pdf Vibrational structure analysis:

https: //notendur. hi. is/agust/rannsoknir/papers/cpl 179 -263 -91 a. pdf, Fig. 2: From above paper:

https: //notendur. hi. is/agust/rannsoknir/papers/cpl 179 -263 -91 a. pdf, Fig. 2: From above paper: nm https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 a. pxp; Lay 1, Gr 2 (wave 1 vs. wave 12) Balints data: : nm

https: //notendur. hi. is/agust/rannsoknir/papers/cpl 179 -263 -91 a. pdf, Fig. 2: From above paper:

https: //notendur. hi. is/agust/rannsoknir/papers/cpl 179 -263 -91 a. pdf, Fig. 2: From above paper: red sticks & broken lines: n 0 for 9 p, 10 p and 11 p according to paper above, possibly shifted (? ) https: //notendur. hi. is/~agust/rannsoknir/Balint/I 2 -energetics-191219. xlsx ; sheet= Ry 11 p nm Balints data: : https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 b. pxp; Gr 2 nm

https: //notendur. hi. is/agust/rannsoknir/papers/cpl 179 -263 -91 a. pdf, Fig. 2: From above paper:

https: //notendur. hi. is/agust/rannsoknir/papers/cpl 179 -263 -91 a. pdf, Fig. 2: From above paper: red sticks & broken lines: n 0 for 9 p, 10 p and 11 p according to paper above, possibly shifted (? ) https: //notendur. hi. is/~agust/rannsoknir/Balint/I 2 -energetics-191219. xlsx ; sheet= Ry 11 p nm Balints data: : https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 b. pxp; Gr 2 nm

Comparison of F 2(F+/F-) and I 2(I+/I-) spectra I 2(I+/I-) F 2(F+/F-); spectrum shifted

Comparison of F 2(F+/F-) and I 2(I+/I-) spectra I 2(I+/I-) F 2(F+/F-); spectrum shifted downwards by 54326. 91025 cm-1 https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 a. pxp; Lay 2, Gr 1

Simulation https: //notendur. hi. is/~agust/rannsoknir/Balint/Peak-assignment-200120 KM. pptx

Simulation https: //notendur. hi. is/~agust/rannsoknir/Balint/Peak-assignment-200120 KM. pptx

Peak assignments and spectroscopy constants v= 0’’ v =0’ [cm-1] 71940 (a) 71966 (b)

Peak assignments and spectroscopy constants v= 0’’ v =0’ [cm-1] 71940 (a) 71966 (b) 71985 (c) 72009 (d) 72061 (e) 72077 (f) 72071 (g) 72593 (h) 72565 (i) we wexe 222 223 210, 6 219 236 347 226 228 5, 1 1, 6 3, 7 0, 5 5, 4 4, 8 -2 --- Relative strength 0, 4 0, 56 0, 51 0, 22 0, 28 0, 25 0, 27 0, 3 1, 75 Displacement 0, 7 0, 47 0, 62 0, 6 0, 45 0, 49 0, 67 1, 05 Relative strength and displacement assuming all states are sigma states https: //notendur. hi. is/~agust/rannsoknir/Balint/Peak-assignment-200120 KM. pptx

https: //notendur. hi. is/agust/rannsoknir/papers/CPL 179 -263 -91. pdf This needs to be taken account

https: //notendur. hi. is/agust/rannsoknir/papers/CPL 179 -263 -91. pdf This needs to be taken account of in the I 2 -IP analysis

There are 6 ion-pair states which correlate with I+ + I-: See: https: //notendur.

There are 6 ion-pair states which correlate with I+ + I-: See: https: //notendur. hi. is/agust/rannsoknir/papers/pias 103 -417 -91. pdf Judging from https: //notendur. hi. is/agust/rannsoknir/papers/CPL 179 -263 -91. pdf a likely Ry -> i-p. transition is analogous to Br 2 -IP:

https: //notendur. hi. is/agust/rannsoknir/papers/CPL 179 -263 -91. pdf RX 2 = R¥ * m(X

https: //notendur. hi. is/agust/rannsoknir/papers/CPL 179 -263 -91. pdf RX 2 = R¥ * m(X 2) m(e)+m(X 2) » R¥

# URL (I 2 papers) Authors; Titles 1 https: //notendur. hi. is/agust/rannsoknir/papers/cjp 48 -1055

# URL (I 2 papers) Authors; Titles 1 https: //notendur. hi. is/agust/rannsoknir/papers/cjp 48 -1055 -70. pdf PUTCHA VENKATESWA, Vacuum ultraviolet spectrum of the iodine molecule 2 https: //notendur. hi. is/agust/rannsoknir/papers/cp 164 -439 -92. pdf Robert J. Donovan, Robert V. Flood, Kenneth P. Lawley, Andrew J. Yencha a and Trevor Ridley, The resonance enhanced (2 + 1) multiphoton ionization spectrum of I 2 3 https: //notendur. hi. is/agust/rannsoknir/papers/CPL 165 -283 -90. pdf A. J. Yencha, D. K. Kela, R. J. Donovan, A. Hopkirk, A. Kvaran, Ion-pair /Br++Br-) formation from photodissociation of Br 2 near the first ionization limit. 4 https: //notendur. hi. is/agust/rannsoknir/papers/CPL 179 -263 -91. pdf A. Kvaran, A. J. Yencha, D. K. Kela, R. J. Donovan, A. Hopkirk; Vibrationally resolved excitation functions for direct ion-pair (I++I-) formation from photodissociation of I 2 5 https: //notendur. hi. is/~agust/rannsoknir/papers/cpl 222 -436 -94. pdf Agust Kvaran, Huasheng Wang, Gisli H 6 lmar Jbhannesson , Andrew J. Yencha , REMPI spectra of Iz. The [ 2113, 2 ] , 5 d; lg Rydberg state and interactions with ion pair states 6 https: //notendur. hi. is/agust/rannsoknir/papers/cp 204 -65 -96. pdf Ágúst Kvaran *, Gisli H 61 mar J 6 hannesson, Huasheng Wang; Rotational perturbations in the ( 2 + 1) REMPI spectrum of the Rydberg state [2 II 3/2]c 5 d; lg of 12 7 https: //notendur. hi. is/agust/rannsoknir/papers/cp 197 -37 -95. pdf K. P. Lawley, T. Ridley, Z. Min, P. J. Wilson, M. S. N. A 1 -Kahali, R. J. Donovan; Vibronic coupling between Rydberg and ion-pair states of 12 investigated by (2+ 1 ) resonance enhanced multiphoton ionization spectroscopy 8 https: //notendur. hi. is/agust/rannsoknir/papers/jpc 97 -4582 -93. pdf Andrew J. Yencha, Trevor Ridley, Robert Maier, Robert V. Flood, Kenneth P. Lawley, and Robert J. Donovan, Andrew Hopkirk, Resonance Structure in the Vacuum-Ultraviolet Fluorescence Excitation and Multiphoton Ionization Spectra of IBr 9 https: //notendur. hi. is/agust/rannsoknir/papers/oms 28 -327 -93. pdf D. Kaur, A. J. Yencha, R. J. Donovan, A. Kvaran, A. Hopkirk, Ion-pair (X++Y-) formation from photodissociation of the interhalogen molecules Br. Cl, Icl and IBr 10 https: //notendur. hi. is/agust/rannsoknir/papers/jpc 99 -4451 -95. pdf Á. Kvaran, H. Wang and Gísli Hólmar Jóhannesson, REMPI spectra of Ibr: Vibrational and Rotational analysis of the b(2 P 1/2)c 6 s; 1 Rydberg states of I 79 Br and I 81 Br. 11 https: //notendur. hi. is/agust/rannsoknir/papers/cp 197 -37 -95. pdf K. P. Lawley, T. Ridley, Z. Min, P. J. Wilson, M. S. N. A 1 -Kahali, R. J. Donovan , Vibronic coupling between Rydberg and ion-pair states of 12 investigated by (2+ 1 ) resonance enhanced multiphoton ionization spectroscopy 12 https: //notendur. hi. is/agust/rannsoknir/papers/jcp 122 -7 -05. pdf Jie Yang, Yusong Hao, Juan Li, Chang Zhou, and Yuxiang Mo, A combined zero electronic kinetic energy spectroscopy and ion-pair dissociation imaging study of the F 2 + „X 2 Pg… structure

# URL (I 2 papers) Authors; Titles 13 https: //notendur. hi. is/agust/rannsoknir/papers/jcp 122 -134308

# URL (I 2 papers) Authors; Titles 13 https: //notendur. hi. is/agust/rannsoknir/papers/jcp 122 -134308 -05. pdf Jie Yang, Yusong Hao, Juan Li, Chang Zhou, and Yuxiang Mo, A combined zero electronic kinetic energy spectroscopy and ion-pair dissociation imaging study of the F 2 + „X 2 Pg… structure 14(18) https: //notendur. hi. is/agust/rannsoknir/papers/pccp 14 -6433 -12. pdf Shan Xi Tian; Photoion-pair dissociation dynamics of polyatomic molecules with synchrotron radiation 15(19) https: //notendur. hi. is/agust/rannsoknir/papers/arpc 57 -431 -06. pdf Arthur G. Suits 1 and John W. Hepburn; ION PAIR DISSOCIATION: Spectroscopy and Dynamics 16 https: //notendur. hi. is/~agust/rannsoknir/papers/cpl 160 -575 -89. pdf S. M. MASON ’ and R. P. TUCKETT, THE A *l&-X *Ha EMISSION SPECTRUM OF I;

https: //webbook. nist. gov/cgi/cbook. cgi? Formula=I 2%2 B&No. Ion=on&Units=SI&c. DI=on I 2+ https: //webbook.

https: //webbook. nist. gov/cgi/cbook. cgi? Formula=I 2%2 B&No. Ion=on&Units=SI&c. DI=on I 2+ https: //webbook. nist. gov/cgi/cbook. cgi? Formula=I 2&No. Ion=on&Units=SI&c. DI=on I 2

From manuscript 200811 KM

From manuscript 200811 KM

From manuscript 200811 KM

From manuscript 200811 KM

Grouping of spectra intensities based on fig. 2 a in manuscript 200811:

Grouping of spectra intensities based on fig. 2 a in manuscript 200811:

Kvaran et al. 1991 11 p https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 c. pxp; Gr 2

Kvaran et al. 1991 11 p https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 c. pxp; Gr 2 10 p 9 p n f 7 u Venkateswarlu 1970 n u KM, 2020

[ground core states]

[ground core states]

s (P 1) P X(3/2) p (S 0+ ) f p (S 0+ )

s (P 1) P X(3/2) p (S 0+ ) f p (S 0+ ) s (P 1) d (P 1) p p (S 1+ ) s (P 0) 8 X(1/2) 8 p (S 1 - ) f s (P 1) 8 9 n = 11 11 8 10 8 7 7 5 10 7 9 8 9 7 6 8 8 https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 d. pxp; Lay 3, Gr 3 6 6 7 7 E(I+/I-)

s (P 1) P X(3/2) p (S 0+ ) f p (S 0+ )

s (P 1) P X(3/2) p (S 0+ ) f p (S 0+ ) s (P 1) d (P 1) X(1/2) p p (S 1+ ) s (P 0) p (S 1 - ) f s (P 1) 9 n = 11 11 8 10 8 8 7 7 5 10 7 7 9 9 7 6 6 https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 e. pxp; Lay 3, Gr 3 6 7 E(I+/I-)

s (c. P 1) P X(3/2) p (e. S 0+ ) f p (k.

s (c. P 1) P X(3/2) p (e. S 0+ ) f p (k. S 0+ ) s (g. P 1) d (l. P 1) X(1/2) p p (i. S 1+ ) s (f. P 0) p (j. S 1 - ) f s (o. P 1) Venkat e. . KM 9 n = 11 11 8 10 8 8 7 7 5 10 7 7 9 9 7 6 6 https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 f. pxp; Lay 3, Gr 3 6 7 E(I+/I-)

s (c. P 1) P X(3/2) p (e. S 0+ ) f p (k.

s (c. P 1) P X(3/2) p (e. S 0+ ) f p (k. S 0+ ) s (g. P 1) d (l. P 1) X(1/2) p p (i. S 1+ ) s (f. P 0) p (j. S 1 - ) f s (o. P 1) Venkat e. . KM 9 11 n = 11 8 10 m 8 8 5 w vw 7 m m 7 9 vw 9 w m 6 6 https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 f. pxp; Lay 3, Gr 3 S m vw 6 7 7 w E(I+/I-)

s (c. P 1) P X(3/2) p (e. S 0+ ) f p (k.

s (c. P 1) P X(3/2) p (e. S 0+ ) f p (k. S 0+ ) s (g. P 1) d (l. P 1) X(1/2) p p (i. S 1+ ) s (f. P 0) p (j. S 1 - ) s (o. P 1) 9 11 n = 11 8 10 m 8 8 5 w vw 7 m 7 f Venkat e. KM (ex. p & cal c. ) m m 7 9 vw 9 w m m 6 6 https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 g. pxp; Lay 3, Gr 3 vw 6 7 S 7 w E(I+/I-)

s (c. P 1) P X(3/2) p (e. S 0+ ) f p (k.

s (c. P 1) P X(3/2) p (e. S 0+ ) f p (k. S 0+ ) s (g. P 1) d (l. P 1) X(1/2) p p (i. S 1+ ) s (f. P 0) p (j. S 1 - ) f s (o. P 1) KM (ex 8 10 m 5 w vw 7 m p & cal m 7 9 vw 9 w 6 6 https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 h. pxp; Lay 3, Gr 3 S m m vw 6 7 7 w E(I+/I-) c. )

s (c. P 1) 3 a P X(3/2) p (e. S 0+ ) f

s (c. P 1) 3 a P X(3/2) p (e. S 0+ ) f p (k. S 0+ ) s (g. P 1) d (l. P 1) X(1/2) p p (i. S 1+ ) s (f. P 0) p (j. S 1 - ) f s (o. P 1) 3 a KM (ex 8 10 m 5 w vw 7 m p & cal m 7 9 vw 9 w 6 6 https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 h. pxp; Lay 3, Gr 3 S m m vw 6 7 7 w E(I+/I-) c. )

[excited core states] 5 d

[excited core states] 5 d

s [2421] 5 d p s [2340] 5 d [? ? ] p Venka.

s [2421] 5 d p s [2340] 5 d [? ? ] p Venka. . ? (S 1+ ) (P 0+) (S 1+ ) (S 0+ ) https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 d. pxp; Lay 4, Gr 4 (P 1) (? ) E(I+/I-)

s [2421] 5 d p s [2340] 5 d (w. S 1 (q. P

s [2421] 5 d p s [2340] 5 d (w. S 1 (q. P 0+) (n´S 1+ ) (q. P 0+) (q´P 1+) (n. S 0+ ) https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 e. pxp; Lay 4, Gr 4 (u´P 0+) (u. P 1) +) [? ? ] p Venka. . KM ? (w. S 1+ ) (w´S 0+ ) (? ) E(I+/I-)

s [2421] 5 d p [2340] 5 d s (w. S 1 (n´S 1+

s [2421] 5 d p [2340] 5 d s (w. S 1 (n´S 1+ ) (n. S 0+ ) m m (q. P 0+) m(q´P 1+) https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 e. pxp; Lay 4, Gr 4 (u´P 0+) w (u´P 0+) (u. P 1) S (u. P ) 1 +) [? ? ] p Venka. . KM ? m (w. S 1+ ) m(w´S 0+ ) S (? ) E(I+/I-)

s [2421] 5 d p [2340] 5 d s (w. S 1+ ) (u´P

s [2421] 5 d p [2340] 5 d s (w. S 1+ ) (u´P 0+) w (u´P 0+) (q. P 0+) (n´S 1+ ) (n. S 0+ ) m m (q. P 0+) m (q´P m https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 f. pxp; Lay 4, Gr 4 1+) (u. P 1) S (u. P ) 1 [? ? ] p Venka. . KM ? m (w. S 1+ ) m (w´S 0+ ) S (? ) E(I+/I-)

s [2421] 5 d p [2340] 5 d s (w. S 1+ ) (u´P

s [2421] 5 d p [2340] 5 d s (w. S 1+ ) (u´P 0+) w (u´P 0+) (q. P 0+) (n´S 1+ ) (n. S 0+ ) m m (q. P 0+) m (q´P m https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 f. pxp; Lay 4, Gr 4 1+) (u. P 1) S (u. P ) 1 [? ? ] p Venka. . KM ? m (w. S 1+ ) m (w´S 0+ ) S (? ) E(I+/I-)

s [2421] 5 d p [2340] 5 d s (w. S 1+ ) (u´P

s [2421] 5 d p [2340] 5 d s (w. S 1+ ) (u´P 0+) w (u´P 0+) (q. P 0+) (n´S 1+ ) (n. S 0+ ) m m (q. P 0+) m (q´P m https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 i. pxp; Lay 4, Gr 4 1+) (u. P 1) S (u. P ) 1 [? ? ] p Venka. . KM ? m (w. S 1+ ) m (w´S 0+ ) S (? ) E(I+/I-)

s [2421] 5 d p [2340] 5 d s (u´P 0+) w (q. P

s [2421] 5 d p [2340] 5 d s (u´P 0+) w (q. P 0+) (q´P 1+) (n´S 1+ ) (n. S 0+ ) m m https: //notendur. hi. is//~agust/rannsoknir/Balint/PXP-191217 i. pxp; Lay 4, Gr 4 (u. P 1) S [2421] p 3 b. Ve nka. . KM d m (w. S 1+ ) m (w´S 0+ ) S (n. S 0+ ) E(I+/I-)

There is a bigg difference in IE(I 2) according to NIST and Venkateswarlu: IE(I

There is a bigg difference in IE(I 2) according to NIST and Venkateswarlu: IE(I 2)= 9. 3074 e. V 75069. 21565 cm-1 IE(I 2)= 9. 399741525 e. V 75814 cm-1 https: //notendur. hi. is/~agust/rannsoknir/Balint/I 2 -energetics-191219. xlsx; sheet= I 2 https: //webbook. nist. gov/cgi/cbook. cgi? ID=C 7553562&Units=SI&Mask=20#Ion-Energetics https: //notendur. hi. is/agust/rannsoknir/papers/cjp 48 -1055 -70. pdf i. e. a difference of about 745 cm-1 ! Therefore the assignment of the Rydberg states by Venkateswarlu is questionable and Reassignment is needed