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Microwave spectra of Ar ... - PowerPoint Presentation

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Microwave spectra of Ar ... - PPT Presentation

AgI and H 2 O AgI produced by laser ablation John Mullaney Ɨ Chris Medcraft Ɨ Nick Walker Ɨ Anthony Legon ǂ Ɨ Newcastle University ǂ University of Bristol ID: 637321

mhz agi phys 885 agi mhz 885 phys chem khz 107agi rms 109agi 109 985 107 884 hdo ablation

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Slide1

Microwave spectra of Ar...AgI and H2O...AgI produced by laser ablation

John MullaneyƗChris MedcraftƗ, Nick WalkerƗ, Anthony LegonǂƗNewcastle UniversityǂUniversity of BristolSlide2

X

Ar

....

Ag- X (X = F, Cl, Br)

Generated by laser ablation

Linear triatomic

More strongly bound than Ar

...

H-X or Ar ... X-Y complexes

C. J. Evans and M. C. L. Gerry,

J. Chem. Phys.,

112

, 2000, 1321-1329Slide3

Sample preparationTarget rods prepared from compressed AgI and imidazole powdersLaser ablation with Nd:YAG laser (532 nm, ~ 20 mJ/pulse)Rod constantly rotated and translatedSupersonic expansion

Water reservoirSlide4

Chirped-pulse Fourier transform microwave spectrometer (CP-FTMW)D. P. Zaleski et al., Phys. Chem. Chem. Phys., 16, 2014, 25221

Vacuum chamberSlide5

485k FIDsSlide6

 

Ar...107AgI

Ar

...109

AgI

B

0

/MHz

541.42280(10)

540.71464(10)

D

J

/ kHz

0.05773(24)

0.05686(23)

aa

(I)/MHz

-985.411(54)

-985.30(14)

σ

RMS

/kHz

7.1

6.7N6866

 Ar...107AgI Ar...109AgI B0/MHz541.42280(10)540.71464(10)DJ/ kHz0.05773(24)0.05686(23)-985.411(54) -985.30(14) σRMS/kHz7.16.7N6866

r

0

(Ag-I)2.6759 Å

r

0

(Ag

...

Ar)

2.5356 ÅSlide7

 

Ar

...AgF

Ar

...

AgCl

Ar

...

AgBr

Ar

...

AgI

r

0

(Ag

...

Ar) / Å

2.5581

a

2.6124(4)

a

2.6366(6)

a2.6759r0(Ag-X) / Å 1.9861a2.2683(4)a

2.3825(4)a2.5356De / kJmol-1 b 21.819.318.016.7Ionicity, ic-0.6860.6380.570F22 / N m-129.3(2)25.8(2)23.5(6)

20.2(8)

a

C. J. Evans and M. C. L. Gerry, J. Chem. Phys., 112, 2000, 1321-1329b Calculated at CCSD(T)(F12c)/cc-pVTZ-F12 level of theory

D. M. Bittner

et al.

,

J. Chem. Phys., 114, 2016, 074308

i

c

= 1 +

 

h =

 

F11 = FAg-XF22 = FAr-AgSlide8

109AgI107AgI

109AgI...Ar107AgI...

Ar109AgI...

H2

O

107

AgI

...

H2OFrequency / MHz

H

2

O

...109

AgI

H

2

O

...107

AgISlide9

 

H

2O...107AgI

HDO

...107

AgI

H

2

18

O

...107

AgI

(1/2)(B

0

+

C

0

)

/ MHz

845.09861(14)

824.45945(19)

814.80179(36)

DJ/ Hz0.07072(79)0.0679(10)

0.0649(17)DJK / kHz8.642(91)-8.80(17)aa(I)/ MHz-885.54(11)-885.08(24)-884.24(49)- (I)/ MHz-12.73(28) --13.6(13)σRMS

/ kHz

5.5

5.3

9.6

N

75

28

40

 

H

2

O

...107AgI HDO...107AgI H218O...107AgI (1/2)(B0 + C0)/ MHz

845.09861(14)

824.45945(19)

814.80179(36)

D

J

/ Hz

0.07072(79)

0.0679(10)

0.0649(17)

D

JK

/ kHz

8.642(91)

-

8.80(17)

-885.54(11)

-885.08(24)

-884.24(49)

-12.73(28)

--13.6(13)σRMS/ kHz5.55.39.6N752840

 H2O...109AgI HDO...109AgI H218O...109AgI (1/2)(B0 + C0)/MHz841.64807(14)821.26461(30)811.74276(65)DJ/ Hz0.07111(77)0.07090(16)0.0593(28)DJK / kHz8.626(87)-8.69(19)aa(I)/MHz-885.33(10)-884.42(41)-885.10(71)- (I)/MHz-12.79(25)--13.2(17)σRMS/kHz5.17.59.3N682627

 

H

2

O

...109

AgI

HDO

...109

AgI

H

2

18

O

...109

AgI

(1/2)(B

0

+

C

0

)

/MHz

841.64807(14)

821.26461(30)

811.74276(65)

D

J

/ Hz

0.07111(77)

0.07090(16)

0.0593(28)

D

JK

/ kHz

8.626(87)

-

8.69(19)

-885.33(10)

-884.42(41)

-885.10(71)

-12.79(25)

-

-13.2(17)

σ

RMS

/kHz

5.1

7.5

9.3

N

68

26

27Slide10

𝝋

 

H

2

O

...

AgI

r

0

(Ag

...

O) / Å

2.227(7)

r

0

(Ag-X) / Å

2.536(3)

𝝋

/

o

36.3(12)

H

2O...AgCla H2O...

AgFb 2.198(10)2.168(11)2.273(6)1.985(11)37.4(16)41.9(11)a V. A. Mikhailov et al., J. Chem. Phys., 135, 2011, 014307b S. L. Stephens et al., J. Chem. Phys., 134, 2011, 134305Slide11

AcknowledgementsNewcastle UniversityNick WalkerChris MedcraftEva GougoulaUniversity of Bristol

Tony LegonDavid TewUniversity of ValladolidSusana Blanco