Rotational spectra and equilibrium structures of H2SiS and Si2S

Journal of Chemical Physics

Volumn 134, Issue 3, 2011, Pages

  McCarthy, Michael C ^a,b   Gottlieb, Carl A ^a,b   Thaddeus, Patrick ^a,b   Thorwirth, Sven ^c,d   Gauss, Jrgen ^e  

^a HARVARD UNIVERSITY   (United States)

^b HARVARD UNIVERSITY   (United States)

^c I Physikalisches Institut   (United Kingdom)

^d MAX PLANCK INSTITUT FÜR RADIOASTRONOMIE   (Germany)

^e JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS-SET LIMITS; CARBON-RICH STARS; CIRCUMSTELLAR; CLOSED SHELLS; CORE CORRELATION; COUPLED-CLUSTER CALCULATIONS; EQUILIBRIUM STRUCTURES; FOURIER TRANSFORM MICROWAVE SPECTROSCOPY; ISOTOPIC SPECIES; MILLIMETER BAND; QUADRUPLE EXCITATIONS; ROTATIONAL CONSTANTS; ROTATIONAL SPECTRA;

CENTRIFUGATION; EQUILIBRIUM CONSTANTS; FOURIER TRANSFORMS; GLOW DISCHARGES; MICROWAVE SPECTROSCOPY;

SILICON;

EID: 79551641162     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3510732     Document Type: Article

References (58)

1. P. P. Power, Chem. Rev. 99, 3463 (1999). 10.1021/cr9408989
2. C-H. Lai, M-D. Su, and S-Y. Chu, Int. J. Quant. Chem. 82, 14 (2001). 10.1002/1097-461X(2001)82:114::AID-QUA10223.0.CO;2-9
3. R. Okazaki and N. Tokitoh, Acc. Chem. Res. 33, 625 (2000). 10.1021/ar980073b
4. H. Beckers, J. Breidung, H. Brger, R. Kppe, C. Ktting, W. Sander, H. Schnckel, and W. Thiel, Eur. J. Inorg. Chem. 1999, 2013. 10.1002/(SICI)1099- 0682(199911)1999:112013::AID-EJIC20133.0.CO;2-K
5. S. Thorwirth, J. Gauss, M. C. McCarthy, F. Shindo, and P. Thaddeus, Chem. Commun. 2008, 5292. 10.1039/b814558j
6. A. D. Walsh, J. Chem. Soc. 1953, 2260. 10.1039/jr9530002260
7. R. D. Davy and H. F. Schaefer III, Chem. Phys. Lett. 255, 171 (1996). 10.1016/0009-2614(96)00331-4
8. F. L. Schier, J. Bast, H. Olofsson, and M. Lindqvist, Astron. Astrophys. 473, 871 (2007). 10.1051/0004-6361:20077887 (Pubitemid 47610558)
9. J. Cernicharo, M. Guélin, and C. Kahane, Astron. Astrophys. Suppl. Ser. 142, 181 (2000). 10.1051/aas:2000147
10. R. Mauersberger, U. Ott, C. Henkel, J. Cernicharo, and R. Gallino, Astron. Astrophys. 426, 219 (2004). 10.1051/0004-6361:20040451
11. M. C. McCarthy, M. J. Travers, A. Kovas, C. A. Gottlieb, and P. Thaddeus, Astrophys. J. Suppl. Ser. 113, 105 (1997). 10.1086/313050 (Pubitemid 128010543)
12. M. C. McCarthy, W. Chen, M. J. Travers, and P. Thaddeus, Astrophys. J. Suppl. Ser. 129, 611 (2000). 10.1086/313428
13. F. X. Brown, S. Yamamoto, and S. Saito, J. Mol. Struct. 413-414, 537 (1997). 10.1016/S0022-2860(97)00148-8 (Pubitemid 27503042)
14. H. S. P. Mller, M. C. McCarthy, L. Bizzocchi, H. Gupta, S. Esser, H. Lichau, M. Caris, F. Lewen, J. Hahn, C. Degli Esposti, S. Schlemmer, and P. Thaddeus, Phys. Chem. Chem. Phys. 10.1039/B618799D 9, 1579 (2007).
15. S. Thorwirth, M. C. McCarthy, C. A. Gottlieb, P. Thaddeus, H. Gupta, and J. F. Stanton, J. Chem. Phys. 123, 054326 (2005). 10.1063/1.1942495 (Pubitemid 41203904)
16. C. A. Gottlieb, P. C. Myers, and P. Thaddeus, Astrophys. J. 588, 655 (2003). 10.1086/368378 (Pubitemid 37077095)
17. A. J. Apponi, M. C. McCarthy, C. A. Gottlieb, and P. Thaddeus, J. Chem. Phys. 111, 3911 (1999). 10.1063/1.479694
18. I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (Cambridge University Press, Cambridge, 2009).
19. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
20. T H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
21. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995). 10.1063/1.470645
22. K. A. Peterson and T. H. Dunning, Jr., J. Chem. Phys. 117, 10548 (2002). 10.1063/1.1520138
23. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 1041 (1987). 10.1063/1.452353
24. M. Kllay and P. R. Surjan, J. Chem. Phys. 115, 2945 (2001). 10.1063/1.1383290 (Pubitemid 32796736)
25. M. Heckert, M. Kllay, D. P. Tew, W. Klopper, and J. Gauss, J. Chem. Phys. 125, 044108 (2006). 10.1063/1.2217732 (Pubitemid 44179395)
26. M. Kllay, J. Gauss, and P. G. Szalay, J. Chem. Phys. 119, 2991 (2003). 10.1063/1.1589003
27. J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992). 10.1016/0009-2614(92)87036-O
28. J. Gauss and J. F. Stanton, Chem. Phys. Lett. 276, 70 (1997). 10.1016/S0009-2614(97)00811-7
29. J. F. Stanton and J. Gauss, Int. Rev. Phys. Chem. 19, 61 (2000). 10.1080/014423500229864
30. I. A. Mills, in Modern Spectroscopy: Modern Research, edited by K. N. Rao and C. W. Matthews (Academic, New York, 1972), p. 115.
31. J. Gauss, K. Ruud, and T. Helgaker, J. Chem. Phys. 105, 2804 (1996). 10.1063/1.472143
32. CFOUR (Coupled Cluster Techniques for Computational Chemistry), a quantum-chemical program package by J. F. Stanton, J. Gauss, M. E. Harding, and P. G. Szalay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W. J. Lauderdale, D. Matthews, T. Metzroth, D. P. O'Neill, D. R. Price, E. Prochnow, K. Ruud, F. Schiffmann, S. Stopkowicz, M. E. Varner, J. Vzquez, J. D. Watts, F. Wang and the integral packages MOLECULE (J. Almlf and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jrgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wllen. For the current version, see http://www.cfour.de.
33. MRCC, a generalized CC/CI program by M. Kllay, see http://www.mrcc.hu.
34. See supplementry material at http://dx.doi.org/10.1063/1.3510732 E-JCPSA6-134-022042 for a listing of the experimental and computed rotational constants for all considered isotopologues together with calculated values for the vibrational and electronic corrections. In addition, the equilibrium geometries of the considered molecules are reported which have been used to compute the rotational constants.
35. 2SiS (see Table SVII in Ref.).
36. P. Botschwina, M. E. Sanz, M. C. McCarthy, and P. Thaddeus, J. Chem. Phys. 116, 10719 (2002). 10.1063/1.1473807 (Pubitemid 34751173)
37. M. E. Sanz, M. C. McCarthy, and P. Thaddeus, J. Chem. Phys. 122, 194319 (2005). 10.1063/1.1869988 (Pubitemid 40914325)
38. M. C. McCarthy, P. Thaddeus, F. Tamassia, and S. Thorwirth, Talk RC09: 65th International Symposium on Molecular Spectroscopy, Columbus, OH, 21-25 June 2010.
39. S. Thorwirth, P. Theulé, C. A. Gottlieb, H. S. P. Mller, M. C. McCarthy, and P. Thaddeus, J. Mol. Struct. 795, 219 (2006). 10.1016/j.molstruc. 2006.02.055 (Pubitemid 44232788)
40. F. Pawowski, P. Jrgensen, J. Olsen, F. Hegelund, T. Helgaker, J. Gauss, K. L. Bak, and J. F. Stanton, J. Chem. Phys. 116, 6482 (2002). 10.1063/1.1459782 (Pubitemid 34460123)
41. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes in C (Cambridge University Press, Cambridge, UK, 1988), p. 655.
42. Three force fields (designated ffI, ffII, and ffIII in the supplementary electronic material) were used to calculate the zero-point vibrational corrections to the measured rotational constants, where ffI is fc-CCSD(T)/cc-pV(T+d)Z; ffII is CCSD(T)/cc-pwCVTZ; and ffIII is fc-CCSD(T)/cc-pV(Q+d)Z.
43. S. Thorwirth and M. E. Harding, J. Chem. Phys. 130, 214303 (2009). 10.1063/1.3142702
44. C. Puzzarini, M. Heckert, and J. Gauss, J. Chem. Phys. 128, 194108 (2008). 10.1063/1.2912941 (Pubitemid 351733970)
45. M. Morris, W. Gilmore, P. Palmer, B. E. Turner, and B. Zuckerman, Astrophys. J. Lett. 199, L47 (1975). 10.1086/181846
46. T. Tsuji, Astron. Astrophys. 23, 411 (1973).
47. K. Kawaguchi, Y. Kasai, S. Ishikawa, and N. Kaufi, Publ. Astron. Soc. Jpn. 47, 853 (1995).
48. H. G. Horn, J. Prakt. Chem. 334, 201 (1992). 10.1002/prac.19923340302
49. B. Beagley, J. J. Monaghan, and T. G. Hewitt, J. Mol. Struct. 8, 401 (1971). 10.1016/0022-2860(71)80018-2
50. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure: Constants of Diatomic Molecules (Van Nostrand Reinhold Co. Inc., New York, 1979).
51. M. Heckert, M. Kllay, and J. Gauss, Mol. Phys. 103, 2109 (2005). 10.1080/00268970500083416 (Pubitemid 41647947)
52. S. Coriani, D. Marchesan, J. Gauss, C. Httig, P. Jrgensen, and T. Helgaker, J. Chem. Phys. 123, 184107 (2005). 10.1063/1.2104387 (Pubitemid 41580102)
53. V. Lattanzi, S. Thorwirth, D. T. Halfen, P. Thaddeus, L. M. Ziruys, J. Gauss, and M. C. McCarthy, Angew. Chem. Int. Ed. 49, 5661 (2010). 10.1002/anie.201001938
54. b=1.07D for cis-HSiSH. The numbers here correct an error in dipole moment type and isomer assignment that appear in Ref..
55. M. Mladenovi, M. Lewerenz, M. C. McCarthy, and P. Thaddeus, J. Chem. Phys. 131, 174308 (2009). 10.1063/1.3257680
56. A. I. Boldyrev and J. Simons, J. Phys. Chem. 97, 5875 (1993). 10.1021/j100124a016
57. S. Bailleux, M. Bogey, C. Demuynck, J.-L. Destombes, and A. Walters, J. Chem. Phys. 101, 2729 (1994). 10.1063/1.467654
58. P. J. Bruna and F. Grein, Chem. Phys. 165, 265 (1992). 10.1016/0301-0104(92)87043-9