Ab initio calculations on the isomerization of the 1,5-hexadiyne radical cation

Journal of the American Society for Mass Spectrometry

Volumn 8, Issue 6, 1997, Pages 599-604

  Van Der Hart, W J ^a,b  

^a LEIDEN UNIVERSITY   (Netherlands)

^b LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CATION; RADICAL;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; DISSOCIATION; ENERGY; GEOMETRY; IONIZATION; ISOMERISM; MASS SPECTROMETRY; MOLECULAR INTERACTION; REACTION ANALYSIS;

EID: 0031172210     PISSN: 10440305     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1044-0305(97)00024-X     Document Type: Article

References (15)

1. 1. Rosenstock, H. M.; Dannacher, J.; Liebman, J. J. Radiat. Phys. Chem. 1982, 20, 7.
2. 2. van de Guchte, W. J.; van der Hart, W. J.; de Koning, L. J.; Nibbering, N. M. M.; Dunbar, R. C. Int. J. Mass Spectrom. Ion Processes 1993, 123, 11.
3. 3. Lifshitz, C.; Ohmichi, N. J. Phys. Chem. 1989, 93, 6329.
4. 4. van der Hart W. J. Int. J. Mass Spectrom. Ion Processes 1994, 130, 173.
5. 5. Guest, M. F.; Fantucci, P.; Harrison, R. J.; Kendrick, J.; van Lenthe, J. H.; Schoeffel, K.; Sherwood, P. GAMESS-UK User's Guide and Reference Manual, Revision C.0; Computing for Science (CFS) Ltd.: Daresbury Laboratory, Daresbury, UK, 1992.
6. 6. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.1; Gaussian, Inc.: Pittsburgh, PA, 1995.
7. 7. van der Hart, W. J. Int. J. Mass Spectrom. Ion Processes 1995, 151, 27.
8. 8. Dillen, J.; Program QCMP 12010, Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN, 1992.
9. 9. Buenker, R. J.; Phillips, R. A. J. Mol. Structure (Theochem) 1985, 123, 291.
10. 10. Elbert, S. T.; Davidson, E. R. Int. J. Quantum Chem. 1974, 8, 857.
11. 11. Löwdin, P.-O. Adv. Chem. Phys. 1959, 2, 207.
12. 12. Bagus, P. S.; Schaeffer, H. F., III. J. Chem. Phys. 1972, 56, 224.
13. 13. McLean, A. D.; Lengsfield, B. H., III; Pacansky, J.; Ellinger, Y. J. Chem. Phys. 1985, 83, 3567.
14. 14. Baer, T.; Willett, G. D.; Smith, D.; Phillips, J. S. J. Chem. Phys. 1979, 70, 4076.
15. 15. van der Hart, W. J. J. Am. Soc. Mass Spectrom. 1997, 8, 594-598.