Lower Rydberg series of methane: A combined coupled cluster linear response and molecular quantum defect orbital calculation

Journal of Chemical Physics

Volumn 124, Issue 12, 2006, Pages

  Velasco, A M ^a   Pitarch Ruiz, J ^b   Sánchez De Merás, Alfredo M J ^b   Sanchez Marin J ^b   Martin, I ^a  

^a UNIVERSITY OF VALLADOLID   (Spain)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; CARBON; DEFECTS; HYDROGEN; IONIZATION; OSCILLISTORS;

COUPLED CLUSTER LINEAR RESPONSE; MOLECULAR QUANTUM DEFECT ORBITAL CALCULATION; OUTER VALENCE GREEN FUNCTION CALCULATIONS; RYDBERG SERIES; VERTICAL EXCITATION ENERGIES;

METHANE;

EID: 34547554986     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2179069     Document Type: Article

References (51)

1. G. H. Mount and H. W. Moos, Astrophys. J. 224, L35 (1978).
2. B. Carli and M. Carlotti, in Spectroscopy of the Earth's Atmosphere and Interstellar Medium, edited by, R. K. Narahari, and, A. Weber, (Academic, New York, 1992).
3. E. Karkoschka, Icarus 111, 174 (1994).
4. J. Ajello, D. Shemonsky, W. Prior, J. Geophys. Res. 103, 20125 (1998).
5. W. R. Pryor, K. Ajello, K. Tobiska, J. Geophys. Res. 103, 20149 (1998).
6. S. T. Durrance, P. D. Feldman, and H. W. Moss, Geophys. Res. Lett. 9, 652 (1982).
7. A. Dalgarno, Dissociative Recombination: Theory, Experiment and Applications IV (World Scientific, Singapore, 2000).
8. V. Tarnovsky and K. Becker, Plasma Sources Sci. Technol. 4, 307 (1995).
9. R. K. Janev, Comments At. Mol. Phys. 36, 83 (1991).
10. A. W. Potts and W. C. Price, Proc. R. Soc. London, Ser. A 326, 165 (1972).
11. K. Kimura, S. Katsumata, Y. Achiba, T. Yamazaki, and S. Iwata, Handbook of He l Photoelectron Spectra of Fundamental Organic Molecules (Japan Scientific Society, Tokyo, 1981).
12. N. Dixon, Mol. Phys. 20, 113 (1971).
13. C. R. Brundle, M. B. Robin, and H. Bosh, J. Chem. Phys. 53, 2196 (1970).
14. B. P. Pullen, T. A. Carlson, W. Moddeman, G. K. Shweitzer, W. E. Bull, and F. A. Grimm, J. Chem. Phys. 53, 768 (1970).
15. H. J. Lempka, D. G. Strects, A. W. Potts, and W. C. Price, Philos. Trans. R. Soc. London, Ser. A 268, 59 (1970).
16. J. W. Rabalais, T. Bergmark, L. O. Werme, L. Karlsson, and K. Siegbahn, Phys. Scr. 3, 14 (1971).
17. F. A. Grimm and J. Godoy, Chem. Phys. Lett. 6, 336 (1970).
18. S. Karplus and R. Bersohn, J. Chem. Phys. 51, 2040 (1969).
19. W. A. Chupka, J. Chem. Phys. 48, 2337 (1968).
20. V. H. Dibeler, M. Krauss, R. M. Rees, and F. N. Harlee, J. Chem. Phys. 42, 379 (1965).
21. O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996).
22. J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994).
23. I. Martín, C. Lavín, A. M. Velasco, M. O. Martín, J. Karwowski, and G. H. F. Diercksen, Chem. Phys. Lett. 202, 307 (1996).
24. A. M. Velasco, I. Martín, J. Pitarch-Ruiz, and J. Sanchez-Marín, J. Phys. Chem. A 108, 6724 (2004).
25. J. V. Ortiz, I. Martín, A. M. Velasco, and C. Lavín, J. Chem. Phys. 120, 7949 (2004).
26. H. Koch and P. Jørgersen, J. Chem. Phys. 93, 3333 (1990).
27. O. Christiansen, H. Koch, A. Halkier, P. Jørgersen, T. Helgaker, and A. Sánchez de Merás, J. Chem. Phys. 105, 6921 (1996).
28. H. Koch, A. Sánchez de Merás, T. Helgaker, and O. Christiansen, J. Chem. Phys. 104, 4157 (1986).
29. O. Christiansen, J. Kock, and P. Jørgersen, J. Chem. Phys. 103, 7429 (1995).
30. P. O. Widmark, P. A. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
31. A. M. Sánchez de Merás, I. García Cuesta, and H. Koch, Chem. Phys. Lett. 348, 469 (2001).
32. B. O. Roos, M. Fülscher, P. A. Malmqvist, M. Merchán, and L. Serrano-András, Theoretical Studies of the Electronic Spectra of Organic Molecules (Kluwer Academic, Dordrecht, 1995).
33. Computer code ACESII, Advanced Concepts in Electronic Structure II, Quantum Theory Project, Version 0.3 (University of Florida, Gainsville, 1999).
34. T. Helgaker, H. L. Aa. Jensen, P. Jørgersen, computer code DALTON, a molecular electronic structure program. Release 1.2 (2001), see http://www.kjemi.uio.no/software/dalton/dalton.html.
35. M. J. Frisch, G. W. Trucks, H. B. Schlegel, computer code GAUSSIAN 03 (Gaussian, Pittsburgh, 2003).
36. A. Koopmans, Physica (The Hague) 1, 104 (1933).
37. G. Herzberg, Molecular Spectra and Molecular Structure (Van Nostrand, New York, 1966), Vol. II.
38. J. V. Ortiz, J. Chem. Phys. 89, 6348 (1988).
39. J. V. Ortiz, Int. J. Quantum Chem., Quantum Chem. Symp. 23, 321 (1989).
40. R. S. Mulliken, J. Chem. Phys. 3, 517 (1935).
41. I. Cacelli, V. Carravetta, and R. Moccia, J. Phys. B 18, 1375 (1985).
42. J. W. Au, G. Cooper, G. R. Burton, T. N. Olney, and C. R. Brion, Chem. Phys. 173, 209 (1993).
43. L. C. Lee and C. C. Chiang, J. Chem. Phys. 78, 688 (1983).
44. M. B. Robin, Higher Excited States of Polyatomic Molecules (Academic, New York, 1985), Vol. III.
45. G. Herzberg, Molecular Spectra and Molecular Structure (Van Nostrand, New York, 1966), Vol. III.
46. W. R. Harshbarger and E. N. Lassettre, J. Chem. Phys. 58, 1505 (1973).
47. H. Sun and G. L. Weissler, J. Chem. Phys. 23, 1160 (1955).
48. R. W. Ditchburn, Proc. R. Soc. London, Ser. A 229, 44 (1955).
49. K. Watanable, M. Zelikoff, and E. L. Y. Inn, " Absorption coefficients of several atmosferic gases., " Air Force Cambridge Research Center. Technical Report 53-23 (Boston, MA, 1953).
50. G. Moe and A. B. F. Duncan, J. Am. Chem. Soc. 74, 3140 (1952).
51. L. Edwards and J. W. Raymonda, J. Am. Chem. Soc. 91, 5937 (1969).