Rotational spectra of isotopic species of silyl fluoride. Part II: Theoretical and semi-experimental equilibrium structure

Journal of Molecular Spectroscopy

Volumn 262, Issue 1, 2010, Pages 37-41

  Puzzarini, Cristina ^a   Cazzoli, Gabriele ^a   Gauss, Jurgen ^a,b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

Anharmonic force field; Equilibrium structure; Quantum chemical calculations; Silyl fluoride

Indexed keywords

EQUILIBRIUM CONSTANTS; FLUORINE COMPOUNDS; ISOTOPES; NUMERICAL METHODS; QUANTUM CHEMISTRY; SILICON;

ANHARMONIC FORCE FIELD; EQUILIBRIUM STRUCTURES; QUANTUM CHEMICAL CALCULATIONS; RELATIVISTIC CORRECTION; ROTATIONAL CONSTANTS; ROTATIONAL SPECTRA; SILYL FLUORIDE; VIBRATIONAL CORRECTIONS;

FLUORINE;

EID: 78449303367     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2010.05.001     Document Type: Article

References (36)

1. G. Cazzoli, C. Puzzarini, J. Gauss, J. Mol. Spectrosc. 259 (2010) 93-99.
2. N. Boulaftali, N. Ben Sari-Zizi, G. Graner, J. Demaison, J. Mol. Spectrosc. 216 (2002) 284-291.
3. A. Ceausu, G. Graner, H. Burger, P. Pracna, J. Mol. Spectrosc. 181 (1997) 424- 434.
4. H. Burger, M. Litz, A. Ceausu, G. Graner, J. Mol. Spectrosc. 182 (1997) 218-220.
5. N. Ben Sari-Zizi, H. Najib, H. Burger, E.B. Mkadmi, Z. Kisiel, M. Yu. Tretyakov, J. Demaison, L. Margules, P. Pracna, J. Mol. Spectrosc. 197 (1999) 85-99.
6. N. Ben Sari-Zizi, H. Najib, J. Demaison, L. Margules, Z. Kisiel, M.Yu. Tretyakov, E.B. Mkadmi, H. Burger, J. Mol. Spectrosc. 208 (2001) 101-109.
7. A.G. Robiette, C. Georghiou, J.G. Baker, J. Mol. Spectrosc. 63 (1976) 391-401.
8. M. Heckert, M. Kallay, D.P. Tew, W. Klopper, J. Gauss, J. Chem. Phys. 125 (2006). 044108/1-10.
9. M. Heckert, M. Kallay, J. Gauss, Mol. Phys. 103 (2005) 2109-2115.
10. R.J. Bartlett, in: D.R. Yarkony (Ed.), Modern Electronic Structure Theory, World Scientific, Singapore, 1995, p. 1047 ff.
11. K. Raghavachari, G.W. Trucks, J.A. Pople, M. Head-Gordon, Chem. Phys. Lett. 157 (1989) 479-483.
12. (a) J. Noga, R.J. Bartlett, J. Chem. Phys. 86 (1987) 7041-7050;
13. (b) G.E. Scuseria, H.F. Schaefer III, Chem. Phys. Lett. 152 (1986) 382-386;
14. (c) J.D. Watts, R.J. Bartlett, J. Chem. Phys. 93 (1993) 6104-6105.
15. M. Kallay, P.R. Surjan, J. Chem. Phys. 115 (2001) 2945-2954.
16. CFOUR (Coupled Cluster techniques for Computational Chemistry), a quantumchemical program package by J.F. Stanton, J. Gauss, M.E. Harding, 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. Juselius, 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. Vazquez, J.D. Watts, F. Wang and the integral packages MOLECULE (J. Almlof and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jorgensen, and J. Olsen), and ECP routines by A.V. Mitin and C. van Wullen. For the current version, see http://www.cfour.de.
17. MRCC, a generalized CC/CI program by M. Kallay, see http://www.mrcc.hu.
18. D. Feller, J. Chem. Phys. 98 (1993) 7059-7071.
19. T. Helgaker, W. Klopper, H. Koch, J. Noga, J. Chem. Phys. 106 (1997) 9639- 9646.
20. T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007-1023.
21. A.K. Wilson, T. van Mourik, T.H. Dunning Jr., J. Mol. Struct. (THEOCHEM) 388 (1996) 339-349.
22. D.E. Woon, T.H. Dunning Jr., J. Chem. Phys. 103 (1995) 4572-4585.
23. K. Peterson, T.H. Dunning Jr., J. Chem. Phys. 117 (2002) 10548-10560.
24. W. Kutzelnigg, in: P. Schwerdtfeger (Ed.), Relativistic Electronic Structure Theory. Part I. Fundamentals, Elsevier, Amsterdam, 2002.
25. J.F. Stanton, C.L. Lopreore, J. Gauss, J. Chem. Phys. 108 (1998) 7190-7196.
26. C. Moller, M.S. Plesset, Phys. Rev. 46 (1934) 618-622.
27. J. Gauss, J.F. Stanton, Chem. Phys. Lett. 276 (1997) 70-77.
28. (a) W. Thiel, G. Scuseria, H.F. Schaefer, W.D. Allen, J. Chem. Phys. 89 (1988) 4965-4975;
29. (b) W. Schneider, W. Thiel, Chem. Phys. Lett. 157 (1989) 367-373.
30. J.F. Stanton, J. Gauss, Int. Rev. Phys. Chem. 19 (2000) 61-95.
31. I.M. Mills, in: K.N. Rao, C.W. Mathews (Eds.), Molecular Spectroscopy: Modern Research, Academic Press, New York, 1972.
32. C. Michauk, J. Gauss, J. Chem. Phys. 127 (2007). 044106/1-8.
33. F. Pawłowski, P. Jorgensen, J. Olsen, F. Hegelund, T. Helgaker, J. Gauss, K.L. Bak, J.F. Stanton, J. Chem. Phys. 116 (2002) 6482-6496.
34. C. Puzzarini, G. Cazzoli, A. Gambi, J. Gauss, J. Chem. Phys. 125 (2006). 054307/ 1-8.
35. C. Puzzarini, G. Cazzoli, A. Baldacci, A. Baldan, C. Michauk, J. Gauss, J. Chem. Phys. 127 (2007). 164302/1-10.
36. J.K.G. Watson, A. Roytburg, W. Ulrich, J. Mol. Spectr. 196 (1999) 102- 119