Spectroscopic constants and molecular properties of CN-, SiH-, PO-, SO-, SF-, and SiS -: Density functional study

International Journal of Quantum Chemistry

Volumn 98, Issue 5, 2004, Pages 447-455

  Midda, S ^a   Das, A K ^a  

^a DEPARTMENT OF MATERIALS SCIENCE   (India)

Author keywords

B3LYP method; Molecular anions; Molecular properties; Spectroscopic constants

Indexed keywords

CHARGE TRANSFER; CHEMICAL BONDS; NEGATIVE IONS; PHOTOELECTRON SPECTROSCOPY; POLARIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SPECTROSCOPIC ANALYSIS;

ELECTRON AFFINITY; FROZEN CORE ENERGIES; SPECTROSCOPIC CONSTANTS; TRIATOMIC ANIONS;

MOLECULAR DYNAMICS;

EID: 2942557119     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20001     Document Type: Article

References (59)

1. Midda, S; Das, A. K. J Mol Struct (Theochem) 2003, 633, 67.
2. Turco, R. P. J Geophys Res 1977, 82, 3585.
3. Zittel, P. F.; Lineberger, W. C. J Chem Phys 1976, 65, 1236.
4. Lee, L. C.; Smith, G. P.; Moseley, J. T.; Cosby, P. C.; Guest, J. A. J Chem Phys 1979, 70, 3237.
5. Dotan, I.; Albritton, D. L.; Fehsenfeid, F. C.; Streit, G. E.; Ferguson, E. E. J Chem Phys 1978, 68, 5414.
6. Vogt, D.; Dreves, W.; Mischke, J. Int J Mass Spectrom Ion Phys 1977, 24, 285.
7. Bradforth, S. E.; Kin, E. H.; Arnold, D. W. Neumark, D. M. J Chem Phys 1993, 98, 800.
8. Polack, M. L.; Gilles, M. K.; Lineberger, W. C. J Chem Phys 1992, 96, 7191.
9. Lugez, C. L.; Jacox, M. E.; King, R. A.; Schaefer, H. F. III. J Chem Phys 1998, 108, 9639.
10. Brazier, C. R. J Chem Phys 1993, 98, 2790.
11. Adamowicz, L; Bartlett, R. J.; Kwiatkowski, J. S.; Person, W. B. Theor Chim Acta 1988, 73, 135.
12. Peterson, K. A.; Woods, R. C. J Chem Phys 1987, 87, 4409.
13. Peterson, K. A.; Woods, R. C. J Chem Phys 1989, 90, 7209.
14. Peterson, K. A.; Woods, R. C. J Chem Phys 1990, 72, 7412.
15. Ha, T. K.; Zumofen, G. Mol Phys 1980, 40, 445.
16. Feller, D.; Peterson, K. A. J Chem Phys 1998, 108, 154.
17. Ortiz, J. V. Chem Phys Lett 1998, 296, 494.
18. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J Chem Phys 1993, 98, 1293.
19. Ireta, J.; Galvan, M. J Chem Phys 1996, 105, 8231.
20. Ochterski, J. W.; Peterson, G. A.; Montgomery, J. A., Jr. J Chem Phys 1996, 104, 2598.
21. Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. J Phys Chem A 1998, 102, 1820.
22. Schmidler, H. L.; Becke, A. D. J Chem Phys 1998, 108, 9624.
23. Jin, S.; Schaefer, F. III. J Chem Phys 1990, 93, 1799.
24. Sen, K.; et al. J Mol Struct (Theochem) 1996, 361, 1.
25. Jursic, B. S. J Mol Struct (Theochem) 1998, 453, 149.
26. Cheung, Y. S.; Chen, Y. J.; Ng, C. Y.; Chiu, S.-W.; Li, W.-K. J Am Chem Soc 1995, 117, 9725.
27. Li, Z.; Tao, F. M.; Pan, Y. K. Int J Quant Chem 1996, 57, 207.
28. McKee, M. L J Phys Chem 1996, 100, 3473.
29. King, R. A.; Galbraith, J. M.; Schaefer, H. F. J Phys Chem 1996, 100, 6061.
30. Bauschlicher, C. W., Jr.; Ricca, A. J Phys Chem A 1998, 102, 4722.
31. Castro, M. A.; Canuto, S; Muller-Plathe, F. Astrophys J 1991, 367, L69.
32. Da Silva, C. O.; Da Silva, E. C.; Nascimento, M. A. C. Astrophys J 1995, 439, 1044.
33. Kohn, W.; Becke, A. D.; Parr, R. G. J Phys Chem 1996, 100, 12974.
34. Becke, A. D. Phys Rev A 1988, 38, 3098.
35. Becke, A. D. J Chem Phys 1993, 98, 1372.
36. Ernzerhof, M.; Perdew, J. P.; Burke, K. Top Curr Chem 1996, 180, 1.
37. Lee, C.; Yang, W.; Parr, R. G Phys Rev B 1988, 37, 785.
38. Herzberg, G. Molecular Spectra and Molecular Structure: Spectra of Diatomic Molecules; Vol. 1; D Van Nostrand: New York, 1950.
39. Dunham, J. L. Phys Rev 1932, 41, 721.
40. Frisch, M. J.; et al. Gaussian 98; Gaussian: Pittsburgh, 1998.
41. Foresman, J. B.; Frisch, M. J. Exploring Chemistry with Electronic Structure Methods; Gaussian: Pittsburgh, 1996.
42. Rauhat, G.; Pulay, P. J Phys Chem 1995, 99, 3093.
43. Wolden, S. E.; Wheeler, R. A. J Am Chem Soc 1997, 119, 3175.
44. Boesch, S. E.; Grafton, A. K.; Wheeler, R. A. J Phys Chem 1996, 100, 10083.
45. Kryachko, E. S. J Phys Chem A 2002, 106, 9319.
46. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J Chem Phys 1984, 80, 3265.
47. Clark, T.; Chandrasekhar, J.; Spitznagel, W.; Schleyer, P. V. R. J Comp Chem 1983, 4, 294.
48. Gill, P. M. W.; Johnson, B. G.; Pople, J. A.; Frisch, M. J Chem Phys Lett 1992, 197, 499.
49. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007.
50. Woon, D. E., Dunning, T. H., Jr. J Chem Phys 1993, 98, 1358.
51. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J Chem Phys 1992, 96, 6796.
52. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure: Constants of Diatomic Molecules; Van Nostrand: New York, 1979.
53. Kasdan, A.; Herbst, E.; Lineberger, W. C. J Chem Phys 1975, 62, 541.
54. Lewerenz, M.; Bruna, P. J.; Peyerimhoff, S. D.; Buenker, R. J. J Phys B 1983, 16, 4511.
55. Bowers, M. T., Ed. Gas Phase Ion Chemistry; Vol. 2; Academic Press: San Diego, 1979.
56. Pople, J. A.; Seeger, R.; Krishman, R. Int J Quantum Chem Symp 1977, 11, 149.
57. Lide, D. R., Ed. Handbook of Chemistry and Physics; 80th ed.; CRC Press: Boca Raton, FL, 1999.
58. Chase, M. W.; Davies, C. A.; Downey, J. R.; Frurip, D. J. J Phys Chem 1985, Suppl 1, 14.
59. Gray, D. E., Ed. American Institute of Physics Handbook; McGraw-Hill: New York, 1972.