A molecular orbital study on H and H2 elimination pathways from methane, ethane, and propane

Journal of Chemical Physics

Volumn 113, Issue 15, 2000, Pages 6139-6148

  Irle, Stephan ^a   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DISSOCIATION; ELECTRON TRANSITIONS; ETHANE; GROUND STATE; HYDROGEN; METHANE; MOLECULES; NUMERICAL METHODS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; PROPANE;

AB INITIO CALCULATIONS; ATOMIC HYDROGEN; HYDROGEN ELIMINATION PATHWAYS; TRANSITION STATES;

MOLECULAR DYNAMICS;

EID: 0034297794     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (7)

1. B. H. Mahan and R. Mandai, J. Chem. Phys. 34, 207 (1962).
2. H. Okabe and J. R. McNesby, J. Chem. Phys. 34, 668 (1961).
3. H. Okabe and J. R. McNesby, J. Chem. Phys. 37, 1340 (1962).
4. H. Okabe and D. A. Becker, J. Chem. Phys. 39, 2549 (1963).
5. S. M. Wu, J. J. Lin, Y. T. Lee, and X. Yang, J. Chem. Phys. 111, 1793 (1999).
6. K. Tonokura, Y. Matsumi, and M. Kawasaki, J. Chem. Phys. 95, 5065 (1991).
7. M. S. Gordon, T. N. Truong, and J. A. Pople, Chem. Phys. Lett. 130, 245 (1986).