Ab initio calculations of force fields for H2CN and ClHCN and vibrational energies of H2CN

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 53, Issue 8, 1997, Pages 1179-1188

  Carter, Stuart ^a,c   Bowman, Joel M ^a   Harding, Lawrence B ^b  

^a EMORY UNIVERSITY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF READING   (United Kingdom)

Author keywords

Force fields; Vibrational energies; Vibrational states

Indexed keywords

EID: 0001476751     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1386-1425(97)00010-3     Document Type: Article

References (27)

1. (a) R.B. Metz, J.M. Pfeiffer, J.D. Thoemke and F.F. Crim, Chem. Phys. Lett., 221 (1994) 347;
2. (b) J.M. Pfeiffer, R.B. Metz, J.D. Thoemke, E. Woods and F.F. Crim, J. Chem. Phys., 104 (1996) 4490.
3. M.A. ter Horst, G.C. Schatz and L.B. Harding, J. Chem. Phys., 105 (1996) 558.
4. L.B. Harding, J. Phys. Chem., 100 (1996) 10123.
5. (a) T. Takayanagi, M.A. ter Horst and G.C. Schatz, J. Chem. Phys., 105 (1996) 2309;
6. (b) T. Takayanagi and G.C. Schatz, Chem. Phys. Lett., submitted.
7. A.N. Brooks and D.C. Clary, J. Chem. Phys., 92 (1990) 4178.
8. (a) Q. Sun and J.M. Bowman, J. Chem. Phys., 92 (1990) 5201;
9. (b) Q. Sun, D.L. Yang, N.S. Wang, J.M. Bowman and M.C. Lin, J. Chem. Phys., 93 (1990) 4730.
10. T.H. Dunning Jr., J. Chem. Phys., 90 (1989) 1007.
11. D.E. Woon and T.H. Dunning Jr., J. Chem. Phys., 98 (1993) 1358.
12. S.R. Langhoff and E.R. Davidson, Int. J. Quantum Chem., 8 (1974) 61.
13. D.W. Silver and E.R. Davidson, Chem. Phys. Lett., 52 (1978) 403.
14. R. Shepard, I. Shavitt, R.M. Pitzer, D.C. Comeau, M. Pepper, H. Lischka, P.G. Szalay, R. Ahlrichs, F.B. Brown and J.-G. Zhao, Int. J. Quantum Chem., S22 (1988) 149.
15. (a) G. Simons, R.G. Parr and J.M. Finlan, J. Chem. Phys., 59 (1973) 3229;
16. (b) G. Simons, J. Chem. Phys., 61 (1974) 369.
17. (a) L.B. Harding and W.C. Ermler, J. Comp. Chem., 6 (1985) 13;
18. (b) W.C. Ermler, H.C. Hsieh and L.B. Harding, Comp. Phys. Comm., 51 (1988) 257.
19. S. Carter, N. Pinnavaia and N.C. Handy, Chem. Phys. Lett., 240 (1995) 400.
20. For reviews, see (a) J.M. Bowman, Acc. Chem. Res., 19 (1986) 202;
21. (b) M.A. Ratner and R.B. Gerber, J. Phys. Chem., 90 (1986) 20.
22. J.K.G. Watson, Mol. Phys., 15 (1968) 479.
23. D. Jelski, R.H. Haley and J.M. Bowman, J. Comp. Chem., 17 (1996).
24. (a) A. Roitberg, R.B. Gerber, R. Elber and M.A. Ratner, Science, 268 (1995) 1319;
25. (b) A. Roitberg, R.B. Gerber, R. Elber and M.A. Ratner, J. Phys. Chem., in press. [19] S. Carter and J.M. Bowman, in press.
26. (a) H. Romanowski and J.M. Bowman, Polymode (QCPE 496), QCPE Bull., 5 (1985) 64;
27. (b) H. Romanowski, J.M. Bowman and L.B. Harding, J. Chem. Phys., 82 (1985) 4155.