Si2CN: A stable nitrogen-containing radical with cyclic ground state

Journal of Chemical Physics

Volumn 120, Issue 18, 2004, Pages 8512-8520

  Chen, Guang Hui ^a   Ding, Yi Hong ^a   Huang, Xu Ri ^a   Yu, Jian Kang ^a   Sun, Chia Chung ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; FREE RADICALS; ISOMERIZATION; ISOMERS; NITROGEN; PROBABILITY DENSITY FUNCTION; SILICON COMPOUNDS; SPECTROSCOPIC ANALYSIS; THERMODYNAMICS; VAPORIZATION;

ASTROPHYSICAL DETECTION; INTERSTELLER SPACE; NATURAL BOND ORBITAL (NBO);

ASTROPHYSICS;

EID: 2542458420     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1691399     Document Type: Article

References (21)

1. G. Winnewisser, J. Mol. Spectrosc. 408/409, 1 (1997); M. C. McCarthy, A. J. Apponi, and P. Thaddeus, J. Chem. Phys. 110, 10645 (1999); A. J. Apponi, M. C. McCarthy, C. A. Gottlieb, and P. Thaddeus, ibid., 111, 3911 (1999).
2. G. Winnewisser, J. Mol. Spectrosc. 408/409, 1 (1997); M. C. McCarthy, A. J. Apponi, and P. Thaddeus, J. Chem. Phys. 110, 10645 (1999); A. J. Apponi, M. C. McCarthy, C. A. Gottlieb, and P. Thaddeus, ibid., 111, 3911 (1999).
3. G. Winnewisser, J. Mol. Spectrosc. 408/409, 1 (1997); M. C. McCarthy, A. J. Apponi, and P. Thaddeus, J. Chem. Phys. 110, 10645 (1999); A. J. Apponi, M. C. McCarthy, C. A. Gottlieb, and P. Thaddeus, ibid., 111, 3911 (1999).
4. D. L. Michalopoulos, M. E. Geusic, P. R. R. Langriddge-Smith, and R. E. Smalley, J. Chem. Phys. 80, 3552 (1984).
5. R. S. Grev and H. F. Schaefer, J. Chem. Phys. 80, 3552 (1984).
6. I. L. Alberts, R. S. Grev, and H. F. Schaefer, J. Chem. Phys. 93, 5046 (1990).
7. A. J. Apponi, M. C. McCarthy, C. A. Gottlieb, and P. Thaddeus, Astro-phys. J. Lett. 536, L55 (2000).
8. M. Guélin and P. Thaddeus, Astrophys. J. Lett. 212, L81 (1977): M. C. McCarthy, C. A. Gottlieb, P. Thaddeus, M. Horn, and P. Botschwina, J. Chem. Phys. 103, 7820 (1995), and references therein; J. S. Francisco, Chem. Phys. Lett. 324, 307 (2000), and references therein.
9. M. Guélin and P. Thaddeus, Astrophys. J. Lett. 212, L81 (1977): M. C. McCarthy, C. A. Gottlieb, P. Thaddeus, M. Horn, and P. Botschwina, J. Chem. Phys. 103, 7820 (1995), and references therein; J. S. Francisco, Chem. Phys. Lett. 324, 307 (2000), and references therein.
10. M. Guélin and P. Thaddeus, Astrophys. J. Lett. 212, L81 (1977): M. C. McCarthy, C. A. Gottlieb, P. Thaddeus, M. Horn, and P. Botschwina, J. Chem. Phys. 103, 7820 (1995), and references therein; J. S. Francisco, Chem. Phys. Lett. 324, 307 (2000), and references therein.
11. E. Del Rio, C. Barrientos, and A. Largo, J. Phys. Chem. 100, 585 (1996).
12. Y. H. Ding, Z. S. Li, X. R. Huang, and C. C. Sun, J. Phys. Chem. A 105(24), 5896 (2001).
13. G. H. Chen, Y. H. Ding, X. R. Huang, H. X. Zhang, Z. S. Li, and C. C. Sun, J. Phys. Chem. A 106(43), 10408 (2002).
14. K. Lammertsma and O. F. Güner, J. Am. Chem. Soc. 110, 5239 (1988); G. W. Trucks and R. J. Bartlett, J. Mol. Struct.: THEOCHEM 135, 423 (1986).
15. K. Lammertsma and O. F. Güner, J. Am. Chem. Soc. 110, 5239 (1988); G. W. Trucks and R. J. Bartlett, J. Mol. Struct.: THEOCHEM 135, 423 (1986).
16. M. Karni, Y. Apeloig, D. Schröder, W. Zummack, R. Rabezzana, and H. Schwarz, Angew. Chem. 111, 344 (1999); Angew. Chem., Int. Ed. Engl. 38, 332 (1999), and references therein.
17. M. Karni, Y. Apeloig, D. Schröder, W. Zummack, R. Rabezzana, and H. Schwarz, Angew. Chem. 111, 344 (1999); Angew. Chem., Int. Ed. Engl. 38, 332 (1999), and references therein.
18. J. Furthmller, F. Bechstedt, H. Hsken, B. Schrter, and W. Richter, Phys. Rev. B 58, 13712 (1998).
19. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.6, Gaussian, Inc., Pittsburgh PA, 1998: MOLCAS Version 5.2, K. Andersson, M. Barysz, A. Bernhardsson et al., Widmark, Lund University, Sweden (2001).
20. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.6, Gaussian, Inc., Pittsburgh PA, 1998: MOLCAS Version 5.2, K. Andersson, M. Barysz, A. Bernhardsson et al., Widmark, Lund University, Sweden (2001).
21. 2, and HSiCH, respectively, at the B3LYP/6-311G(d,p) levels.