Rotational spectra of deuterated acetylenes: DCCH, D13CCH and DC13CH

Journal of Molecular Spectroscopy

Volumn 247, Issue 1, 2008, Pages 115-118

  Cazzoli, Gabriele ^a   Puzzarini, Cristina ^a   Fusina, Luciano ^a   Tamassia, Filippo ^a  

^a UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

Ab initio calculations; D13CCH; DC13CH; DCCH; Dipole moment; Equilibrium structure; Rotational spectra

Indexed keywords

ELECTRIC DIPOLE MOMENTS; GROUND STATE; MILLIMETER WAVES; NATURAL FREQUENCIES;

AB INITIO CALCULATIONS; EQUILIBRIUM STRUCTURE; QUARTIC CENTRIFUGAL DISTORTION; ROTATIONAL SPECTRA;

ACETYLENE;

EID: 37549002907     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2007.10.011     Document Type: Article

References (25)

1. Wlodarczak G., Demaison J., Burie J., and Lasne M.C. Mol. Phys. 66 (1989) 669-673
2. Ghersetti S., Baldacci A., Giorgianni S., Barnes R.H., and Narahari Rao K. Gazz. Chim. Ital. 105 (1975) 875-900
3. Hardwick J.L., Martin Z.T., Pilkenton M.J., and Wolf E.N. J. Mol. Spectrosc. 243 (2007) 10-15
4. L. Fusina, E. Cané, F. Tamassia, G. Di Lonardo, Mol. Phys. (2007) in press.
5. Cazzoli G., and Dore L. J. Mol. Spectrosc. 143 (1990) 231-236
6. Matsumura K., Tanaka T., Endo Y., Saito S., and Hirota E. J. Phys. Chem. 84 (1980) 1793-1997
7. Pickett H.M. J. Mol. Spectrosc. 148 (1991) 371-377
8. ACES2 (Mainz-Austin-Budapest version), a quantum-chemical program package for high-level calculations of energies and properties by J.F. Stanton, J. Gauss, J.D. Watts, P.G. Szalay, R.J. Bartlett with contributions from A.A. Auer, D.B. Bernholdt, O. Christiansen, M.E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Jusélius, W.J. Lauderdale, T. Metzroth, C. Michauk, D.P. O'Neill, D.R. Price, K. Ruud, F. Schiffmann, A. Tajti, M.E. Varner, J. Vázquez and the integral packages MOLECULE (J. Almlöf and P.R. Taylor), PROPS (P.R. Taylor), and ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen). For the current version, see http://www.aces2.de.
9. Gauss J., and Stanton J.F. Chem. Phys. Lett. 276 (1997) 70-77
10. Stanton J.F., Lopreore C.L., and Gauss J. J. Chem. Phys. 108 (1998) 7190-7196
11. Stanton J.F., and Gauss J. Int. Rev. Phys. Chem. 19 (2000) 61-95
12. Raghavachari K., Trucks G.W., Pople J.A., and Head-Gordon M. Chem. Phys. Lett. 157 (1989) 479-483
13. Peterson K., and Dunning Jr. T.H. J. Chem. Phys. 117 (2002) 10548-10560
14. Kendall R.A., Dunning Jr. T.H., and Harrison R.J. J. Chem. Phys. 96 (1992) 6796-6806
15. Heckert M., Kállay M., Tew D.P., Klopper W., and Gauss J. J. Chem. Phys. 125 (2006) 044108-1-044108-10
16. Pawłowski F., Jørgensen P., Olsen J., Hegelund F., Helgaker T., Gauss J., Bak K.L., and Stanton J.F. J. Chem. Phys. 116 (2006) 6482-6496
17. Herman M., Campargue A., El Idrissi M.I., and Vander Auwera J. J. Phys. Chem. Ref. Data 32 (2003) 921-1361
18. Robert S., Herman M., Vander Auwera J., Di Lonardo G., Fusina L., Blanquet G., Lepére M., and Fayt A. Mol. Phys. 105 (2007) 559-568
19. Huet T.R., Herman M., and Johns J.W.C. J. Chem. Phys. 94 (1991) 3407-3414
20. Di Lonardo G., Ferracuti P., Fusina L., Venuti E., and Johns J.W.C. J. Mol. Spectrosc. 161 (1993) 466-486
21. Fayt A., Robert S., Di Lonardo C., Fusina L., Tamassia F., and Herman M. J. Chem. Phys. 126 (2007) 1143031-1143038
22. G. Di Lonardo, L. Fusina, unpublished results
23. Huhanantti M., Hietanen J., Anttila R., and Kauppinen J. Mol. Phys. 37 (1979) 905-923
24. Cané E., Cazzoli G., Di Lonardo G., Dore L., Escribano R., and Fusina L. J. Mol. Spectrosc. 216 (2002) 447-453
25. Fusina L., Tamassia F., and Di Lonardo G. Mol. Phys. 103 (2005) 2613-2620