Monohydrates of cuprous chloride and argentous chloride: H 2...OCuCl and H2O...AgCl characterized by rotational spectroscopy and ab initio calculations

Journal of Chemical Physics

Volumn 134, Issue 13, 2011, Pages

  Mikhailov, Victor A ^a   Roberts, Felicity J ^a   Stephens, Susanna L ^a   Harris, Stephanie J ^a   Tew, David P ^a   Harvey, Jeremy N ^a   Walker, Nicholas R ^a   Legon, Anthony C ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; CCSD; CENTRIFUGAL DISTORTION CONSTANTS; COPPER ATOMS; CUPROUS CHLORIDE; ELECTROSTATIC INTERACTIONS; EQUILIBRIUM GEOMETRIES; EXPERIMENTAL DATA; GROUND VIBRATIONAL STATE; HEAVY ATOMS; HYPERFINE COUPLING CONSTANTS; ISOTOPOLOGUES; MOLECULAR GEOMETRIES; NUCLEAR QUADRUPOLE COUPLING CONSTANTS; NUCLEAR SPINS; ORDER OF MAGNITUDE; ROTATIONAL CONSTANTS; ROTATIONAL ENERGY; ROTATIONAL SPECTRA; ROTATIONAL SPECTROSCOPY; SIMPLE RULES; SPECTROSCOPIC PARAMETERS; TIME-SCALES; WATER MOLECULE; ZERO-POINT;

ATOMS; CENTRIFUGATION; CHLORINE COMPOUNDS; COMPLEXATION; HEAVY WATER; MOLECULAR STRUCTURE; MOLECULES; ROTATION; SILVER HALIDES;

CALCULATIONS;

EID: 79954506275     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3561305     Document Type: Article

References (53)

1. D. R. Carl, B. K. Chatterjee, and P. B. Armentrout, J. Chem. Phys. 132, 044303 (2010). 10.1063/1.3292646
2. A. J. Stace, N. R. Walker, and S. Firth, J. Am. Chem. Soc. 119, 10239 (1997). 10.1021/ja9722436 (Pubitemid 27478820)
3. R. S. Walters, E. D. Pillai, and M. A. Duncan, J. Am. Chem. Soc. 127, 16599 (2005). 10.1021/ja0542587 (Pubitemid 41742222)
4. R. L. Asher, D. Bellert, T. Buthelezi, G. Weerasekera, and P. J. Brucat, Chem. Phys. Lett. 228, 390 (1994). 10.1016/0009-2614(94)00970-8
5. S. J. Harris, A. C. Legon, N. R. Walker, and D. E. Wheatley, Angew. Chem.Int. Ed. 49, 181 (2010). 10.1002/anie.200905799
6. J. Tang, Y. Xu, A. R. W. McKellar, and W. Jeger, Science 297, 2030 (2002). 10.1126/science.1073718
7. F. Cargnoni, T. Ku, M. Mella, and R. J. Bartlett, J. Chem. Phys. 129, 204307 (2008). 10.1063/1.3020706
8. C. T. Scurlock, S. H. Pullins, J. E. Reddic, and M. A. Duncan, J. Chem. Phys. 104, 4591 (1996). 10.1063/1.471206
9. L. N. Zack, R. L. Pulliam, and L. M. Ziurys, J. Mol. Spectrosc. 256, 186 (2009). 10.1016/j.jms.2009.04.001
10. M. Sun, A. Apponi, and L. M. Ziurys, J. Chem. Phys. 130, 034309 (2009). 10.1063/1.3049444
11. C. Tanjaroon, M. Sebonia, and S. G. Kukolich, Chem. Phys. 344, 209 (2008). 10.1016/j.chemphys.2007.12.027
12. C. Karunatilaka, B. S. Tackett, J. Washington, and S. G. Kukolich, J. Am. Chem. Soc. 129, 10522 (2007). 10.1021/ja0727969 (Pubitemid 47330271)
13. Kristine D. Hensel, C. Styger, W. Jger, A. J. Merer, and M. C. L. Gerry, J. Chem. Phys. 99, 3320 (1993). 10.1063/1.465141
14. C. J. Evans and M. C. L. Gerry, J. Chem. Phys. 112, 1321 (2000). 10.1063/1.480684
15. C. J. Evans and M. C. L. Gerry, J. Chem. Phys. 112, 9363 (2000). 10.1063/1.481557
16. C. J. Evans, L. M. Reynard, and M. C. L. Gerry, Inorg. Chem. 40, 6123 (2001). 10.1021/ic0104407 (Pubitemid 33091535)
17. J. M. Michaud, S. A. Cooke, and M. C. L. Gerry, Inorg. Chem. 43, 3871 (2004). 10.1021/ic040009s
18. S. A. Cooke and M. C. L. Gerry, Phys. Chem. Chem. Phys. 6, 3248 (2004). 10.1039/b404953p
19. J. M. Michaud and M. C. L. Gerry, J. Am. Chem. Soc. 128, 7613 (2006). 10.1021/ja060745q (Pubitemid 43877534)
20. N. R. Walker and M. C. L. Gerry, Inorg. Chem. 40, 6158 (2001). 10.1021/ic0105967 (Pubitemid 33091539)
21. N. R. Walker and M. C. L. Gerry, Inorg. Chem. 41, 1236 (2002). 10.1021/ic010997m
22. C. J. Evans and M. C. L. Gerry, J. Phys. Chem. 105, 9659 (2001). 10.1021/jp012215g
23. N. R. Walker, J. K. H. Hui, and M. C. L. Gerry, J. Phys. Chem. A 106, 5803 (2002). 10.1021/jp0200831 (Pubitemid 35289909)
24. C. J. Evans and M. C. L. Gerry, J. Phys. Chem. A 105, 9659 (2001). 10.1021/jp012215g
25. M. Sun, D. T. Halfen, J. Min, B. Harris, D. J. Clouthier, and L. M. Ziurys, J. Chem. Phys. 133, 174301 (2010). 10.1063/1.3493690
26. S. G. Batten and A. C. Legon, Chem. Phys. Lett. 422, 192 (2006). 10.1016/j.cplett.2006.02.059
27. N. R. Walker, S. G. Francis, S. L. Matthews, J. J. Rowlands, and A. C. Legon, Mol. Phys. 105, 861 (2007). 10.1080/00268970701197320 (Pubitemid 46781412)
28. S. G. Francis, S. L. Matthews, O. Kh. Poleshchuk, N. R. Walker, and A. C. Legon, Angew. Chem. Int. Ed. 45, 6341 (2006). 10.1002/anie.200601988 (Pubitemid 44483860)
29. V. A. Mikhailov, D. P. Tew, N. R. Walker, and A. C. Legon, Chem. Phys. Lett. 499, 16 (2010). 10.1016/j.cplett.2010.08.069
30. J. B. Davey, A. C. Legon, and J. M. A. Thumwood, J. Chem. Phys. 114, 6190 (2001). 10.1063/1.1354178 (Pubitemid 32419598)
31. Z. Kisiel, B. A. Pietrewicz, P. W. Fowler, A. C. Legon, and E. Steiner, J. Phys. Chem. A 104, 6970 (2000). 10.1021/jp001156o
32. S. A. Cooke, G. Cotti, C. M. Evans, J. H. Holloway, Z. Kisiel, A. C. Legon, and J. M. A. Thumwood, Chem. Eur. J. 7, 2295 (2001). 10.1002/1521- 3765(20010601)7:112295::AID-CHEM229503.0.CO;2-T
33. A. C. Legon, in Atomic and Molecular Beam Methods, edited by, G. Scoles, (Oxford University Press, Oxford, 1992), Vol. 2, Chap. 9.
34. R. C. Batten, G. C. Cole, and A. C. Legon, J. Chem. Phys. 119, 7903 (2003). 10.1063/1.1607318
35. MOLPRO, a package of ab initio programs designed by H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schtz, version 2010.1. Available at: http://www.molpro.net.
36. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
37. T. H. Dunning, Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001). 10.1063/1.1367373 (Pubitemid 32535594)
38. K. A. Peterson and C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005). 10.1007/s00214-005-0681-9 (Pubitemid 41430492)
39. W. A. de Jong, R. J. Harrison, and D. A. Dixon, J. Chem. Phys. 114, 48 (2001). 10.1063/1.1329891 (Pubitemid 32088357)
40. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 123, 064107 (2005). 10.1063/1.1998907 (Pubitemid 41235438)
41. M. Reiher, and A. Wolf, J. Chem. Phys. 121, 2037 (2004). 10.1063/1.1768160
42. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
43. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
44. D. E. Wheatley, D. P. Tew, N. R. Walker, and A. C. Legon (unpublished).
45. See supplementary material at http://dx.doi.org/10.1063/1.3561305 E-JCPSA6-134-003109 for assignments of all observed transitions and fits to determine spectroscopic parameters.
46. H. M. Pickett, J. Mol. Spectrosc. 148, 371 (1991). 10.1016/0022-2852(91) 90393-O
47. PGOPHER, a program for simulating rotational structure designed by C. M. Western, University of Bristol, version 6.0.202, 2010. Available at: http://pgopher.chm.bris.ac.uk
48. 2O was taken from this paper as reported in Ref.. 10.1016/0022-2852(74)90261-6
49. Z. Kisiel, J. Mol. Spectrosc. 218, 58 (2003). 10.1016/S0022-2852(02) 00036-X
50. W. Gordy and R. L. Cook, Microwave Molecular Spectra, in Technique of Organic Chemistry Vol. IX, Edited by, A. Wiessberger, (Interscience, New York, 1970).
51. C. C. Costain, Trans. Am. Crystallogr. 2, 157 (1966).
52. D. J. Millen, Can. J. Chem. 63, 1477 (1985). 10.1139/v85-253
53. P. Helminger, F. C. DeLucia, and W. Gordy, J. Mol. Spectrosc. 39, 94 (1971). 10.1016/0022-2852(71)90280-3