Ab initio investigation of the electronic structure and bonding of the HC(N2)x+ and HC(CO)x+ cations, x = 1, 2

Journal of Physical Chemistry A

Volumn 109, Issue 29, 2005, Pages 6549-6554

  Papakondylis, Aristotle ^a   Mavridis, Aristides ^a  

^a UNIVERSITY OF ATHENS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHEMICAL BONDS; GEOMETRY; GROUND STATE; HYDROGEN; POSITIVE IONS;

CHARGES SPECIES; COUPLED CLUSTERS; MOLECULAR CATIONS; VALENCE-BOND-LEWIS (VBL);

ELECTRONIC STRUCTURE;

EID: 23844524065     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0580975     Document Type: Article

References (19)

1. (a) Christe, K. O.; Wilson, W. W.; Sheehy, J. A.; Boatz, J. A. Angew. Chem., Int. Ed. Engl. 1999, 38, 2004.
2. (b) Vij, A.; Wilson, W. W.; Vij, V.; Tham, F. S.; Sheehy, J. A.; Christe, K. O. J. Am. Chem. Soc. 2001, 123, 6308.
3. Bernhardi, I.; Drews, T.; Seppelt, K. Angew. Chem., Int. Ed. Engl. 1999, 38, 2232.
4. Sülzle, D.; O'Bannon, P. E.; Schwarz, H. Chem. Ber. 1992, 125, 279.
5. Kerkines, I. S. K.; Papakondylis, A.; Mavridis, A. J. Phys. Chem. A 2002, 106, 4435.
6. Moore, C. E. Atomic Energy Levels; NRSDS-NBS, Circular No.35, U.S. GPO: Washington, DC, 1971.
7. Papakondylis, A.; Kerkines, I. S. K.; Mavridis, A. J. Phys. Chem. A 2004, 108, 11127.
8. Westmore, B. J.; Buchanon, W. D.; Plaggenborg, L.; Wenclawiak, B. W. J. Am. Soc. Mass Specrom. 1998, 9, 29.
9. (a) Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
10. (b) Bartlett, R. J.; Watts, J. D.; Kucharski, S. A.; Noga, J. Chem. Phys. Lett. 1990, 165, 513.
11. (c) Chem. Phys. Lett. 1990, 167, 609E.
12. (a) Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219.
13. (b) J. Chem. Phys. 2000, 112, 3106E.
14. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
15. MOLPRO is a package of ab initio programs designed by Werner, H.-J.; Knowles, P. J. MOLPRO version 2002.6. Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H.-J.
16. Carrington, A.; Ramsey, D. A. Phys. Scr. 1982, 25, 272.
17. Huber, K. P.; Herzberg, G. H. Molecular Spectra and Molecular Structure, Vol. IV, Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
18. Papakondylis, A.; Mavridis, A. J. Phys. Chem. A 1999, 103, 1255.
19. Kerkines, I. S. K.; Čársky, P.; Mavridis, A. submitted.