Structures and stabilities of C3Cl2 and C3Cl2+ isomers: A theoretical study

Journal of Molecular Structure: THEOCHEM

Volumn 621, Issue 1-2, 2003, Pages 59-73

  Redondo, J R ^a   Redondo, P ^a   Largo, A ^a  

^a UNIVERSITY OF VALLADOLID   (Spain)

Author keywords

Astrochemical molecules; Chlorine compounds; Computational chemistry; Molecular properties

Indexed keywords

CARBENOID; CARBON; CHLORIDE ION; CHLORINE DERIVATIVE; CYCLOPROPANE DERIVATIVE; DICHLOROCYCLOPROPENYLIDENE; DICHLOROPROPARGYLENE; UNCLASSIFIED DRUG; VINYLIDENE CHLORIDE;

CALCULATION; CHEMICAL STRUCTURE; CONFERENCE PAPER; DIPOLE; ELECTRIC POTENTIAL; ENERGY; GEOMETRY; IONIZATION; ISOMER; MEASUREMENT; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; QUANTUM THEORY; STRUCTURE ANALYSIS; VIBRATION;

EID: 0037415426     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00534-1     Document Type: Conference Paper

References (28)

1. R.A. Bornheim, R.J. Kempf, J.V. Gramas, P.S. Skell, J. Chem. Phys. 43 (1965) 196.
2. G. Maier, H.P. Reisenauer, W. Schwab, P. Carsky, V. Spirko, B.A. Hess, L.J. Schaad, J. Chem. Phys. 91 (1989) 4763.
3. H.P. Reisenauer, G. Maier, A. Reimann, R.W. Hoffmann, Angew. Chem. 96 (1984) 596.
4. G. Maier, H.P. Reisenauer, W. Schwab, P. Carsky, B.A. Hess, L.J. Schaad, J. Am. Chem. Soc. 109 (1987) 5183.
5. J.M. Vrtilek, C.A. Gottlieb, E.W. Gottlieb, T.C. Killian, P. Thaddeus, Astrophys. J. 364 (1990) L53.
6. D.J. DeFrees, A.D. McLean, Astrophys. J. 308 (1986) L31.
7. V. Jonas, M. Bohme, G. Frenking, J. Phys. Chem. 96 (1992) 1640.
8. P. Thaddeus, J.M. Vrtilek, C.A. Gottlieb, Astrophys. J. 299 (1985) L63.
9. J. Cernicharo, C.A. Gottlieb, M. Guelin, T.C. Killian, G. Paubert, P. Thaddeus, J.M. Vrtilek, Astrophys. J. 368 (1991) L39.
10. D. Smith, N.G. Adams, Int. J. Mass Spectrom. Ion Proc. 76 (1987) 307.
11. M.W. Wong, L. Radom, J. Am. Chem. Soc. 115 (1993) 1507.
12. A. Largo, C. Barrientos, Chem. Phys. 138 (1989) 291.
13. V.M. Rayon, C. Barrientos, A. Largo, J. Mol. Struct. (Theochem) 363 (1996) 319.
14. V.M. Rayon, C. Barrientos, A. Largo, J. Mol. Struct. (Theochem) 432 (1998) 75.
15. P. Redondo, J.R. Redondo, C. Barrientos, A. Largo, Chem. Phys. Lett. 315 (1999) 224.
16. P. Redondo, J.R. Redondo, C. Barrientos, A. Largo, J. Phys. Chem. A 104 (2000) 9733.
17. P. Redondo, J.R. Redondo, A. Largo, J. Mol. Struct. (Theochem) 505 (2000) 221.
18. R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72 (1980) 650.
19. A.D. Becke, J. Chem. Phys. 98 (1993) 5648-5652.
20. L.A. Curtiss, K. Raghavachari, G.W. Trucks, J.A. Pople, J. Chem. Phys. 94 (1991) 7221-7230.
21. J.A. Pople, M. Head-Gordon, K. Raghavachari, J. Chem. Phys. 87 (1987) 5968.
22. K. Raghavachari, G.W. Trucks, J.A. Pople, M. Head-Gordon, Chem. Phys. Lett. 157 (1989) 479.
23. T.H. Dunning, J. Chem. Phys. 90 (1989) 1007.
24. D.E. Woon, T.H. Dunning, J. Chem. Phys. 98 (1993) 1358.
25. M.J. Frisch, G.W. Trucks, H.B Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski Jr., J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millan, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelly, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN98, Gaussian Inc., Pittsburgh, PA, 1998.
26. R.F.W. Bader, Atoms in Molecules. A Quantum Theory, Clarendon Press, Oxford, 1990.
27. D. Cremer, E. Kraka, Croat. Chim. Acta 57 (1985) 1259-1281.
28. P.L.A. Popelier, Comput. Phys. Commun. 93 (1996) 212-240.