Multimode calculations of rovibrational energies of C 2H 4 and C 2D 4

Molecular Physics

Volumn 110, Issue 9-10, 2012, Pages 775-781

  Carter, Stuart ^a   Bowman, Joel M ^b   Handy, Nicholas C ^c  

^a UNIVERSITY OF READING   (United Kingdom)

^b EMORY UNIVERSITY   (United States)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

ab initio; Ethane; MULTIMODE; rovibrational

Indexed keywords

AB INITIO; MULTIMODE CALCULATIONS; MULTIMODES; ORDERS OF MAGNITUDE; RO-VIBRATIONAL ENERGIES; ROTATION CONSTANTS; ROVIBRATIONAL;

ETHANE; POTENTIAL ENERGY;

CALCULATIONS;

EID: 84861878106     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.669504     Document Type: Conference Paper

References (29)

1. J.M. Bowman, T. Carrington and H.-D. Meyer, Mol. Phys. 106, 2145 (2008).
2. A.G. Császár, C. Fábri, T. Szidarovszky, E. Máyus, T. Furtenbachera and G. Czakó , Phys. Chem. Chem. Phys. 14, 1085 (2012).
3. G. Avila and T. Carrington Jr, J. Chem. Phys. 135, 064101 (2011).
4. J.M.L. Martin, T.J. Lee, P.R. Taylor and J.P. Francois, J.Chem. Phys. 103, 2589 (1995). This quartic force field was transformed to other variables in reference [3].
5. J.M. Bowman, S. Carter and X. Huang, Int. Rev. Phys. Chem. 22, 533 (2003).
6. J.M. Bowman, S. Carter and N.C. Handy, in Theory and Applications of Computational Chemistry: The First 40 Years, edited by C. Dykstra, G. Frenking, K.S. Kim, and G.E. Scuseria (Elsevier, Amsterdam, 2005).
7. S. Carter, J.M. Bowman and N.C. Handy, Theor. Chem. Acct. 100, 191 (1998).
8. J.K.G. Watson, Mol. Phys. 15, 479 (1968).
9. J.M. Bowman, Acct. Chem. Res. 19, 202 (1986).
10. R.B. Gerber, G.M. Chaban, B. Brauer and Y. Miller, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by C. Dykstra, G. Frenking, K.S. Kim, and G.E. Scuseria (Elsevier, Amsterdam, 2005).
11. J. Bowman, K. Christoffel and F. Tobin, J. Phys. Chem. 83, 905 (1979).
12. S. Carter, N.C. Handy and J.M. Bowman, Mol. Phys. 107, 727 (2009).
13. S. Carter, S.J. Culik and J.M. Bowman, J. Chem. Phys. 107, 10458 (1997).
14. J.O. Jung and R.B. Gerber, J. Chem. Phys. 105, 10332 (1996).
15. M.-L. Senent, P. Palmieri, S. Carter and N.C. Handy, Chem. Phys. Lett. 354, 1 (2002).
16. D.P. Tew, N.C. Handy and S. Carter, Mol. Phys. 99, 393 (2001).
17. Y. Wang, B.J. Braams, J.M. Bowman, S. Carter and D. Tew, J. Chem. Phys. 128, 224314 (2008).
18. A.L. Kaledin and J.M. Bowman, J. Phys. Chem. A 111, 5593 (2007).
19. J. Wu, X. Huang, S. Carter and J.M. Bowman, Chem. Phys. Lett. 426, 285 (2006).
20. O. Vendrell, F. Gatti and H.-D. Meyer, Angew. Chem. 119, 7043 (2007).
21. S. Carter, A.R. Sharma and J.M. Bowman, J. Chem. Phys. 135, 014308 (2011).
22. D. Harris, G. Engerholm and W. Gwinn, J. Chem. Phys. 43, 1515 (1965).
23. S. Carter, A.R. Sharma, J.M. Bowman, P. Rosmus and R. Tarroni, J. Chem. Phys. 131, 224106 (2009).
24. J.-M. Flaud, C. Camy-Peyret, W.C. Johns and B. Carli, J. Chem. Phys. 91, 1504 (1989).
25. D. Van Lerberghe, I.J. Wright and J.L. Duncan, J. Mol. Spectrosc. 42, 251 (1972).
26. K.L. Goh, T.L. Tan, P.P. Ong and H.H. Teo, Mol. Phys. 98, 583 (2000).
27. T. Takanaga, S. Kondo and S. Saeki, J. Chem. Phys. 70, 247 1 (1979).
28. S. Carter and J.M. Bowman, to be published.
29. S. Carter, A. Sharma and J. M. Bowman, to be published.