Strongly bound doubly excited states of Be2

Canadian Journal of Chemistry

Volumn 74, Issue 6, 1996, Pages 998-1004

  Bruna, Pablo J ^a,b   Wright, James S ^a  

^a CARLETON UNIVERSITY   (Canada)

^b UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

Ab initio calculations; Beryllium dimer; Doubly excited states; Electronic transitions; Potential curves

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; FREQUENCIES; MOLECULAR SPECTROSCOPY; MOLECULAR VIBRATIONS;

MOLECULAR ORBITALS; MULTIREFERENCE CONFIGURATION INTERACTION; POTENTIAL CURVES; VIBRATIONAL FREQUENCIES;

BERYLLIUM;

EID: 0030172084     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v96-111     Document Type: Article

References (48)

1. R.F.W. Bader, W.H. Henneker, and P.E. Cade. J. Chem. Phys. 46, 3341 (1967).
2. C.F. Bender and E.R. Davidson. J. Chem. Phys. 47, 4972 (1967).
3. K.D. Jordan and J. Simons. J. Chem. Phys. 67, 4027 (1977).
4. R.O. Jones. J. Chem. Phys. 71, 1300 (1979).
5. M.R.A. Blomberg, P.E.M. Siegbahn, and B.O. Roos. Int. J. Quantum. Chem. Symp. 14, 229 (1980).
6. B.H. Lengsfield, A.D. McLean, M. Yoshimine, and B. Liu. J. Chem. Phys. 79, 1891 (1983).
7. R.J. Harrison and N.C. Handy. Chem. Phys. Lett. 98, 97 (1983); 123, 321 (1986).
8. R.J. Harrison and N.C. Handy. Chem. Phys. Lett. 98, 97 (1983); 123, 321 (1986).
9. C.W. Bauschlicher and H. Partridge. J. Chem. Phys. 80, 334 (1984).
10. R.K. Gosavi and O.P. Strausz. Can. J. Chem. 66, 2034 (1988).
11. (a) I. Røeggen, K. Morokuma, and K. Yamashita. Chem. Phys. Lett. 140, 349 (1987);
12. (b) I. Røeggen and J. Almlöf. Int. J. Quantum Chem. In press.
13. G.A. Peterson and W.A. Shirley. Chem. Phys. Lett. 160, 494 (1989); W.A. Shirley and G.A. Peterson. Chem. Phys. Lett. 181, 588 (1991).
14. G.A. Peterson and W.A. Shirley. Chem. Phys. Lett. 160, 494 (1989); W.A. Shirley and G.A. Peterson. Chem. Phys. Lett. 181, 588 (1991).
15. M.B. Lepetit and J.P. Malrieu. Chem. Phys. Lett. 169, 285 (1990); A. Goursot, J.P. Malrieu, and D.R. Salahub. Theor. Chim. Acta, 91, 225 (1995).
16. M.B. Lepetit and J.P. Malrieu. Chem. Phys. Lett. 169, 285 (1990); A. Goursot, J.P. Malrieu, and D.R. Salahub. Theor. Chim. Acta, 91, 225 (1995).
17. S. Evangelisti, G.L. Bendazzoli, and L. Gagliardi. Chem. Phys. Lett. 185, 47 (1994).
18. V.E. Bondybey and J.H. English. J. Chem. Phys. 80, 568 (1984); V.E. Bondybey. Chem. Phys. Lett. 109, 436 (1984).
19. V.E. Bondybey and J.H. English. J. Chem. Phys. 80, 568 (1984); V.E. Bondybey. Chem. Phys. Lett. 109, 436 (1984).
20. J.S. Wright and P.J. Bruna. Chem. Phys. Lett. 156, 533 (1989).
21. P.J. Bruna and J.S. Wright. J. Chem. Phys. 91, 1126 (1989); J. Phys. Chem. 94, 1774 (1990).
22. P.J. Bruna and J.S. Wright. J. Chem. Phys. 91, 1126 (1989); J. Phys. Chem. 94, 1774 (1990).
23. P.J. Bruna and J.S. Wright. J. Chem. Phys. 93, 2617 (1990); J. Mol. Struct. (Theochem), 210, 243 (1990).
24. P.J. Bruna and J.S. Wright. J. Chem. Phys. 93, 2617 (1990); J. Mol. Struct. (Theochem), 210, 243 (1990).
25. P.J. Bruna and J.S. Wright. Chem. Phys. 157, 111 (1991); J. Phys. Chem. 96, 1630 (1992).
26. P.J. Bruna and J.S. Wright. Chem. Phys. 157, 111 (1991); J. Phys. Chem. 96, 1630 (1992).
27. P.J. Bruna and J.S. Wright. J. Mol. Struct. (Theochem), 230, 213 (1991).
28. P.J. Bruna and J.S. Wright. J. Phys. B: At. Mol. Opt. Phys. 26, 1819 (1993).
29. B. Meng, P.J. Bruna, and J.S. Wright. Mol. Phys. 79, 1305 (1993); P.J. Bruna, B. Meng, and J.S. Wright. J. Mol. Spectrosc. 159, 79 (1993).
30. B. Meng, P.J. Bruna, and J.S. Wright. Mol. Phys. 79, 1305 (1993); P.J. Bruna, B. Meng, and J.S. Wright. J. Mol. Spectrosc. 159, 79 (1993).
31. J.M. Brom, W.D. Hewett, and W. Weltner. J. Chem. Phys. 62, 3122 (1975).
32. S. Huzinaga. J. Chem. Phys. 42, 1293 (1965).
33. T.H. Dunning. J. Chem. Phys. 55, 716 (1971); T.H. Dunning and P.J. Hay. Modern theoretical chemistry. Vol. 3. Edited by H.H. Schaefer. Plenum, New York. 1977.
34. T.H. Dunning. J. Chem. Phys. 55, 716 (1971); T.H. Dunning and P.J. Hay. Modern theoretical chemistry. Vol. 3. Edited by H.H. Schaefer. Plenum, New York. 1977.
35. R.J. Buenker and S.D. Peyerimhoff. Theor. Chim. Acta, 35, 33 (1974); 39, 217 (1975); R.J. Buenker, S.D. Peyerimhoff, and W. Butscher. Mol. Phys. 35, 771 (1978); R.J. Buenker. Studies in physical and theoretical chemistry: current aspects of quantum chemistry. Vol. 21. Elsevier, Amsterdam. 1982; R.J. Buenker and R.A. Phillips. J. Mol. Struct. (Theochem), 123, 291 (1985).
36. R.J. Buenker and S.D. Peyerimhoff. Theor. Chim. Acta, 35, 33 (1974); 39, 217 (1975); R.J. Buenker, S.D. Peyerimhoff, and W. Butscher. Mol. Phys. 35, 771 (1978); R.J. Buenker. Studies in physical and theoretical chemistry: current aspects of quantum chemistry. Vol. 21. Elsevier, Amsterdam. 1982; R.J. Buenker and R.A. Phillips. J. Mol. Struct. (Theochem), 123, 291 (1985).
37. R.J. Buenker and S.D. Peyerimhoff. Theor. Chim. Acta, 35, 33 (1974); 39, 217 (1975); R.J. Buenker, S.D. Peyerimhoff, and W. Butscher. Mol. Phys. 35, 771 (1978); R.J. Buenker. Studies in physical and theoretical chemistry: current aspects of quantum chemistry. Vol. 21. Elsevier, Amsterdam. 1982; R.J. Buenker and R.A. Phillips. J. Mol. Struct. (Theochem), 123, 291 (1985).
38. R.J. Buenker and S.D. Peyerimhoff. Theor. Chim. Acta, 35, 33 (1974); 39, 217 (1975); R.J. Buenker, S.D. Peyerimhoff, and W. Butscher. Mol. Phys. 35, 771 (1978); R.J. Buenker. Studies in physical and theoretical chemistry: current aspects of quantum chemistry. Vol. 21. Elsevier, Amsterdam. 1982; R.J. Buenker and R.A. Phillips. J. Mol. Struct. (Theochem), 123, 291 (1985).
39. R.J. Buenker and S.D. Peyerimhoff. Theor. Chim. Acta, 35, 33 (1974); 39, 217 (1975); R.J. Buenker, S.D. Peyerimhoff, and W. Butscher. Mol. Phys. 35, 771 (1978); R.J. Buenker. Studies in physical and theoretical chemistry: current aspects of quantum chemistry. Vol. 21. Elsevier, Amsterdam. 1982; R.J. Buenker and R.A. Phillips. J. Mol. Struct. (Theochem), 123, 291 (1985).
40. R.J. Buenker, S.D. Peyerimhoff, and P.J. Bruna. In Computational organic chemistry. Edited by I.G. Csizmadia and R. Daudel. Reidel, Dordrecht. 1981. p. 55.
41. C. Moore. Atomic energy levels. U.S. Govt., Washington, D.C. 1971.
42. B.J. Ransil and S. Fraga. J. Chem. Phys. 35, 669 (1961).
43. A. Yiannopoulou, B. Ji, L. Li, M. Li, K. Urbanski, A.M. Lyyra, W.C. Stalley, and G.-H Jeung. J. Chem. Phys. 101, 3581 (1994).
44. P.J. Bruna, G.A. DiLabio, and J.S. Wright. J. Phys. Chem. 96, 6269 (1992).
45. C.R. Brazier and P.G. Carrick, J. Chem. Phys. 96, 8684 (1992) .
46. M. Hachey, S.P. Karna, and F. Grein. J. Phys. B: At. Mol. Opt. Phys. 25, 1119 (1992 ).
47. L.J. van De Burgt and M.C. Heaven. J. Chem. Phys. 87, 4235 (1987).
48. K. Huber and G. Herzberg, Molecular spectra and molecular structure. IV. Constants of diatomic molecules. Van Nostrand-Reinhold, New York. 1979.