Complete basis set, the MP2 ab initio, and hybrid density functional theory evaluation of ionization potential and electron affinity for PH, PH2, PHF, PF, and PF2

Journal of Molecular Structure: THEOCHEM

Volumn 507, Issue 1-3, 2000, Pages 11-16

  Jursic, B S ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

Ab initio; Complete basis set; DFT; Electron affinity; Fluorophosphines; Ionization potential

Indexed keywords

FLUORINE; HYDROGEN; PHOSPHORUS;

ARTICLE; DENSITY; ELECTRON; HYBRID; IONIZATION; MOLECULAR SIZE; THEORY; THERMODYNAMICS;

EID: 0034710132     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00327-9     Document Type: Article

References (30)

1. Jursic B.S. Int. J. Quantum Chem. 64:1997;255.
2. Jursic B.S. Theor. Chem. Acc. 99:1998;171.
3. Nguyen T. Mol. Phys. 59:1986;547.
4. Tschumper G.S., Fermann J.T., Schaefer H.F. III. J. Chem. Phys. 104:1996;3676.
5. Karachevtsev G.V. Rus. J. Phys. Chem. 52:1978;1581.
6. Thynne J.C.J. Dyn. Mass Spectrum. 3:1992;67.
7. Gu J., Chen K., Xie Y., Schaefer H.F., Morris R.A., Viggiano A.A. J. Chem. Phys. 108:1998;105.
8. Nyden M.R., Petersson G.A. J. Chem. Phys. 75:1981;1843.
9. Petersson G.A., Al-Laham M.A. J. Chem. Phys. 94:1991;6081.
10. Petersson G.A., Tensfeldt T., Montgomery J.A. J. Chem. Phys. 94:1991;6091.
11. Montgomery J.A., Ochterski J.W., Petersson G.A. J. Chem. Phys. 101:1994;5900.
12. Jursic B. Theor. Chem. Acc. 99:1998;289.
13. Jursic B.S. J. Mol. Struct. (Theochem). 429:1998;161.
14. Jursic B. J. Mol. Struct. (Theochem). 428:1998;61.
15. Jursic B.S. Chem. Phys. Lett. 284:1998;281.
16. Jursic B.S. Int. J. Quantum Chem. 6:1998;409.
17. Becke A.D. Phys. Rev. A. 38:1988;3098.
18. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
19. Perdew J.P. Phys. Rev. B. 33:1986;8822.
20. Perdew J.P., Wang Y. Phys. Rev. B. 45:1992;13 244.
21. Jursic B.S. Chem. Phys. Lett. 236:1995;206.
22. Jursic B.S. Int. J. Quantum Chem. 58:1996;41.
23. Jursic B.S. J. Mol. Struct. (Theochem). 365:1996;47.
24. Jursic B.S. J. Mol. Struct. (Theochem). 358:1995;145.
25. Møller C., Plesset M.S. Phys. Rev. 46:1934;618.
26. Gaussian 94, Revision D.4, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
27. J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd ed., Gaussian, Inc., Pittsburgh, PA, 1996.
28. Cotton F.A., Wilkinson G. Advanced Inorganic Chemistry. 5 :1988;Wiley, New York.
29. Satio S., Endo Y., Hirota E. J. Chem. Phys. 85:1986;1778.
30. Jursic B. J. Mol. Struct. (Theochem). 465:1999;193.