Solving the Schrödinger and Dirac equations of hydrogen molecular ion accurately by the free iterative complement interaction method

Journal of Chemical Physics

Volumn 128, Issue 12, 2008, Pages

  Ishikawa, Atsushi ^a,b   Nakashima, Hiroyuki ^a,b   Nakatsuji, Hiroshi ^a,b  

^a Quantum Chemistry Research Institute Kyoto   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CONVERGENCE OF NUMERICAL METHODS; GROUND STATE; HAMILTONIANS; HYDROGEN; ITERATIVE METHODS; WAVE FUNCTIONS;

HYDROGEN MOLECULAR IONS; VARIATIONAL CALCULATION;

SCHRODINGER EQUATION;

EID: 41549152957     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2842068     Document Type: Article

References (39)

1. P. A. M. Dirac, Proc. R. Soc. London, Ser. A 123, 714 (1929).
2. H. Nakatsuji, J. Chem. Phys. 0021-9606 10.1063/1.1287275 113, 2949 (2000); H. Nakatsuji and E. R. Davidson, J. Chem. Phys. 0021-9606 10.1063/1.1383032 115, 2000 (2001); H. Nakatsuji, J. Chem. Phys. 0021-9606 10.1063/1.1385371 115, 2465 (2001); H. Nakatsuji, J. Chem. Phys. 0021-9606 10.1063/1.1430741 116, 1811 (2002); H. Nakatsuji and M. Ehara, J. Chem. Phys. 0021-9606 10.1063/1.1487830 117, 9 (2002); H. Nakatsuji and M. Ehara, J. Chem. Phys. 0021-9606 10.1063/1.1898207 122, 194108 (2005); H. Nakatsuji, Bull. Chem. Soc. Jpn. 78, 1705 (2005).
3. H. Nakatsuji, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.93.030403 93, 030403 (2004); H. Nakatsuji, Phys. Rev. A 72, 062110 (2005).
4. Y. Kurokawa, H. Nakashima, and H. Nakatsuji, Phys. Rev. A 72, 062502 (2005).
5. H. Nakashima and H. Nakatsuji, J. Chem. Phys.. 127, 224104 (2007)..
6. H. Nakatsuji and H. Nakashima, Phys. Rev. Lett. 95, 050407 (2005).
7. V. K. Khersonskii, Astrophys. Space Sci. 98, 255 (1984).
8. W. G. Baber and H. R. Hasse, Proc. Cambridge Philos. Soc. 31, 564 (1935).
9. H. Wind, J. Chem. Phys. 42, 2371 (1965).
10. G. Hunter, B. F. Gray, and H. O. Pritchard, J. Chem. Phys. 0021-9606 10.1063/1.1727403 45, 3806 (1966); G. Hunter and H. O. Pritchard, J. Chem. Phys. 0021-9606 10.1063/1.1841016 46, 2146 (1967); G. Hunter and H. O. Pritchard, J. Chem. Phys. 46, 2153 (1967).
11. O. Kullie and D. Kolb, Eur. Phys. J. D 17, 167 (2001).
12. R. Franke and W. Kutzelnigg, Chem. Phys. Lett. 199, 561 (1992).
13. S. A. Alexander and R. L. Coldwell, Phys. Rev. E 60, 3374 (1999).
14. F. A. Parpia and A. K. Mohanty, Chem. Phys. Lett. 238, 209 (1995).
15. L. La John and J. D. Talman, Chem. Phys. Lett. 189, 383 (1992).
16. L. Yang, D. Heinemann, and D. Kolb, Chem. Phys. Lett. 178, 213 (1991).
17. P. I. Pavlik and S. M. Blinder, J. Chem. Phys. 46, 2749 (1967).
18. W. E. Baylis and G. W. F. Drake, in Atomic, Molecular, & Optical Physics Handbook, edited by, G. W. F. Drake, (AIP, New York, 1996).
19. About the GMP library (see http://swox.com/gmp/ and http://www.sc.nyu. edu/exact/gore/gmp/).
20. Computer code MAPLE, Waterloo Maple, Inc., Waterloo, Ontalio, Canada.
21. W. Kutzelnigg, Chem. Phys. 225, 203 (1997).
22. I. P. Grant, in Atomic, Molecular, & Optical Physics Handbook, edited by, G. W. F. Drake, (AIP, New York, 1996); I. P. Grant and H. M. Quiney, Phys. Rev. A 62, 022508 (2000).
23. R. N. Hill and C. Krauthauser, Phys. Rev. Lett. 72, 2151 (1994).
24. H. Nakatsuji, Phys. Rev. A 65, 052122 (2002).
25. F. Weinhold, J. Math. Phys. 11, 2127 (1970).
26. A. F. Stevenson and M. F. Crawford, Phys. Rev. 54, 375 (1938).
27. G. Temple, Proc. R. Soc. London, Ser. A 119, (1928).
28. Z. Chen, G. Fonte, and S. P. Goldman, Phys. Rev. A 50, 3838 (1994).
29. H. M. James, J. Chem. Phys. 3, 9 (1935).
30. L. Yang, D. Heinemann, and D. Kolb, Phys. Rev. A 48, 2700 (1993).
31. J. M. Peek, J. Chem. Phys. 43, 3004 (1965).
32. F. Weinhold and A. B. Chinen, J. Chem. Phys. 56, 3798 (1972).
33. B. H. Wells and S. Wilson, J. Phys. B 22, 1285 (1989).
34. W. Schulze and D. Kolb, Chem. Phys. Lett. 122, 271 (1985).
35. L. Laaksonen, P. Pyykko, and D. Sundholm, Int. J. Quantum Chem. 23, 309 (1983).
36. L. Laaksonen and I. P. Grant, Chem. Phys. Lett. 109, 485 (1984).
37. G. Pestka, Phys. Scr. 69, 203 (2004).
38. Y. P. Zhang, C. H. Cheng, J. T. Kim, J. Stanojevic, and E. E. Eyler, Phys. Rev. Lett. 92, 203003 (2004).
39. H. Nakatsuji, H. Nakashima, Y. Kurokawa, and A. Ishikawa, Phys. Rev. Lett. 99, 240402 (2007).