A theoretical study of the MgNC/MgCN isomerization in the electronic ground state

Journal of Molecular Structure

Volumn 695-696, Issue , 2004, Pages 219-226

  Bludský, Ota ^a   Špirko, Vladimír ^a   Odaka, Tina Erica ^b   Jensen, Per ^b   Hirano, Tsuneo ^c  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b UNIVERSITY OF WUPPERTAL   (Germany)

^c OCHANOMIZU UNIVERSITY   (Japan)

Author keywords

Electronic ground state; Isomerization; MgCN; MgNC; STIRAP

Indexed keywords

CARBON; MAGNESIUM; NITROGEN;

AB INITIO CALCULATION; ARTICLE; ELECTRONICS; GEOMETRY; ISOMERIZATION; MATHEMATICAL COMPUTING; RAMAN SPECTROMETRY; SURFACE PROPERTY; THEORETICAL STUDY; VIBRATION;

EID: 2542479184     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2003.11.049     Document Type: Article

References (35)

1. Kawaguchi K., Kagi E., Hirano T., Takano S., Saito S. Astrophys. J. 406:1993;L39
2. Ishii K., Hirano T., Nagashima U., Weis B., Yamashita K. Astrophys. J. 410:1993;L43
3. Ishii K., Hirano T., Nagashima U., Weis B., Yamashita K. J. Mol. Struct. (THEOCHEM). 305:1994;117
4. Anderson M.A., Ziurys L.M. Chem. Phys. Lett. 231:1994;164
5. Anderson M.A., Steimle T.C., Ziurys L.M. Astrophys. J. 429:1994;L41
6. Barrientos C., Largo A. J. Mol. Struct. (THEOCHEM). 336:1995;29
7. Kagi E., Kawaguchi K., Takano S., Hirano T. J. Chem. Phys. 104:1996;1263
8. Petrie S. J. Chem. Soc., Faraday Trans. 92:1996;1135
9. Lanzisera D.V., Andrews L. J. Phys. Chem. A101:1997;9666
10. Walker K.A., Gerry M.C.L. J. Mol. Spectrosc. 189:1998;40
11. Kieninger M., Irving K., Rivas-Silva F., Palma A., Ventura O.N. J. Mol. Struct. (THEOCHEM). 422:1998;133
12. Wright R.R., Miller T.A. J. Mol. Spectrosc. 194:1999;219
13. Kagi E., Kawaguchi K. J. Mol. Spectrosc. 199:2000;309
14. Steimle T.C., Bousquet R.R. J. Chem. Phys. 115:2001;5203
15. Odaka T.E., Taketsugu T., Hirano T., Nagashima U. J. Chem. Phys. 115:2001;1349
16. Taketsugu T., Carter S. Chem. Phys. Lett. 340:2001;385
17. Odaka T.E., Hirano T., Jensen P. J. Mol. Spectrosc. 211:2002;147
18. Jensen P., Odaka T.E., Kraemer W.P., Hirano T., Bunker P.R. Spectrochim. Acta Part A. 58:2002;763
19. Hirano T., Ishii K., Odaka T.E., Jensen P. J. Mol. Spectrosc. 215:2002;42
20. Odaka T.E., Hirano T., Jensen P. J. Mol. Spectrosc. 216:2002;379
21. Fukushima M., Ishiwata T. J. Mol. Spectrosc. 216:2002;159
22. Guélin M., Cernicharo J., Kahane C., Gomez-Gonzales J. Astronomy Astrophys. 157:1986;L17
23. Petrie S. Mon. Not. R. Astronomy Soc. 281:1996;137
24. Kurkal V., Rice S.A. Chem. Phys. Lett. 344:2001;125
25. Gdanitz R.J., Ahlrichs R. Chem. Phys. Lett. 143:1988;413
26. H.-J. Werner, P.J. Knowles, R.D. Amos, A. Bernhardsson, A. Berning, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, T. Korona, R. Lindh, A.W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, MOLPRO2000 is a package of ab initio programs.
27. Dunning T.H. Jr. J. Chem. Phys. 55:1971;716
28. Huzinaga S. J. Chem. Phys. 42:1965;1293
29. Dunning T.H. Jr. J. Chem. Phys. 90:1989;1007
30. McLean A.D., Chandler G.S. J. Chem. Phys. 72:1980;5639
31. Huzinga S. Approximate Atomic Functions II. Department of Chemistry Report. 1971;University of Alberta, Edmonton, Alba., Canada
32. Sutcliffe B.T., Tennyson J. Int. J. Quantum Chem. 29:1991;183
33. Špirko V., Kraemer W.P. J. Mol. Spectrosc. 199:2000;236
34. Tennyson J., Henderson J.R., Fulton N.G. Comput. Phys. Commun. 86:1995;175
35. Bunker P.R., Jensen P. Molecular Symmetry and Spectroscopy. 2nd ed:1998;NRC Research Press, Ottawa