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Journal of Chemical Physics

Volumn 128, Issue 14, 2008, Pages

Ab initio investigation of the electronic structure and bonding of BH, B H-, and HBBH molecules

(2) Miliordos, Evangelos a Mavridis, Aristides a

a UNIVERSITY OF ATHENS (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CURVE FITTING; ELECTRON CORRELATIONS; ELECTRONIC STATES; ELECTRONIC STRUCTURE; POTENTIAL ENERGY FUNCTIONS;

BINDING MODES; BOUND STATES; ENERGY SEPARATIONS; ISOELECTRONIC MOLECULES; SPECTROSCOPIC PARAMETERS;

MOLECULAR ELECTRONICS;

EID: 42149083187 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.2902284 Document Type: Article

Times cited : (28)

References (53)

1
- 0141522660
- 0009-2347, (); see also, Phys. Rev. Lett. 99, 115501 (2007).
- E. J. Corey, Chem. Eng. News 0009-2347 81, 40 (2003); see also H. Tang and S. Ismail-Beigi, Phys. Rev. Lett. 99, 115501 (2007).
- (2003) Chem. Eng. News , vol.81 , pp. 40
- Corey, E.J.¹ Tang, H.² Ismail-Beigi, S.³

2
- 42149129059
- See for instance, Chemistry of the Elements, 2nd ed. (Butterworth- Heinemann, Oxford).
- See for instance, N. N. Greenwood and A. Earnshaw, Chemistry of the Elements, 2nd ed. (Butterworth-Heinemann, Oxford, 1998).
- (1998)
- Greenwood, N.N.¹ Earnshaw, A.²

3
- 0000939562
- W. Lochte-Holtgreven and E. S. van der Vleugel, Z. Phys. 70, 188 (1931).
- (1931) Z. Phys. , vol.70 , pp. 188
- Lochte-Holtgreven, W.¹ Van Der Vleugel, E.S.²

4
- 42149152321
- Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules (van Nostrand, New York).
- G. Herzberg, Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules (van Nostrand, New York, 1950).
- (1950)
- Herzberg, G.¹

5
- 0001401748
- F. S. Pianalto, L. C. O'Brien, P. C. Keller, and P. F. Bernath, J. Mol. Spectrosc. 129, 348 (1988).
- (1988) J. Mol. Spectrosc. , vol.129 , pp. 348
- Pianalto, F.S.¹ O'Brien, L.C.² Keller, P.C.³ Bernath, P.F.⁴

6
- 0035947554
- J. Clark, M. Konopka, L.-M. Zhang, and E. R. Grant, Chem. Phys. Lett. 340, 45 (2001).
- (2001) Chem. Phys. Lett. , vol.340 , pp. 45
- Clark, J.¹ Konopka, M.² Zhang, L.-M.³ Grant, E.R.⁴

7
- 0013180980
- R. Thomson and F. W. Dalby, Can. J. Phys. 47, 1155 (1981).
- (1981) Can. J. Phys. , vol.47 , pp. 1155
- Thomson, R.¹ Dalby, F.W.²

8
- 0001804536
- C. R. Brazier, J. Mol. Spectrosc. 177, 90 (1996).
- (1996) J. Mol. Spectrosc. , vol.177 , pp. 90
- Brazier, C.R.¹

9
- 42149119770
- Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York).
- K. P. Huber and G. H. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
- (1979)
- Huber, K.P.¹ Herzberg, G.H.²

10
- 0001537983
- W. T. M. L. Fernando and P. F. Bernath, J. Mol. Spectrosc. 145, 392 (1991).
- (1991) J. Mol. Spectrosc. , vol.145 , pp. 392
- Fernando, W.T.M.L.¹ Bernath, P.F.²

11
- 0000606287
- J. W. C. Johns, F. A. Grimm, and R. F. Porter, J. Mol. Spectrosc. 22, 435 (1967).
- (1967) J. Mol. Spectrosc. , vol.22 , pp. 435
- Johns, J.W.C.¹ Grimm, F.A.² Porter, R.F.³

12
- 0642281559
- C. W. Bauschlicher, Jr., S. R. Langhoff, and P. R. Taylor, J. Chem. Phys. 93, 502 (1990).
- (1990) J. Chem. Phys. , vol.93 , pp. 502
- Bauschlicher Jr., C.W.¹ Langhoff, S.R.² Taylor, P.R.³

13
- 42149129953
- R. C. Shani, J. Chem. Phys. 25, 332 (1956).
- (1956) J. Chem. Phys. , vol.25 , pp. 332
- Shani, R.C.¹

14
- 0000399318
- L. A. Curtiss and J. A. Pople, J. Chem. Phys. 90, 2522 (1989).
- (1989) J. Chem. Phys. , vol.90 , pp. 2522
- Curtiss, L.A.¹ Pople, J.A.²

15
- 0001007518
- D. Feller, D. A. Dixon, and K. A. Peterson, J. Phys. Chem. A 102, 7053 (1998).
- (1998) J. Phys. Chem. A , vol.102 , pp. 7053
- Feller, D.¹ Dixon, D.A.² Peterson, K.A.³

16
- 0041114580
- W.-T. Luh and W. C. Stwalley, J. Mol. Spectrosc. 145, 200 (1991).
- (1991) J. Mol. Spectrosc. , vol.145 , pp. 200
- Luh, W.-T.¹ Stwalley, W.C.²

17
- 0028521694
- and references therein.
- L. A. Pederson, H. Hettema, and D. R. Yarkony, J. Phys. Chem. 98, 11069 (1994), and references therein.
- (1994) J. Phys. Chem. , vol.98 , pp. 11069
- Pederson, L.A.¹ Hettema, H.² Yarkony, D.R.³

18
- 8844234567
- See, for instance, (a), 0022-2852 10.1016/0022-2852(66)90005-1, (); (b), J. Chem. Phys. 0021-9606 10.1063/1.1711938 47, 614 (1967); (c), J. Chem. Phys. 0021-9606 10.1063/1.1675663 55, 5235 (1971); (d), Theor. Chim. Acta 0040-5744 10.1007/BF00546902 35, 173 (1974); (e), Chem. Phys. 0301-0104 10.1016/0301-0104(74)87001-1 3, 297 (1974); (f), J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(81)90128-4 87, 303 (1981); (g), J. Chem. Phys. 75, 306 (1981).
- See, for instance, (a) F. Grimaldi, A. Lecourt, H. Lefebvre-Brion, and C. M. Moser, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(66)90005-1 20, 341 (1966); (b) P. E. Cade and W. M. Huo, J. Chem. Phys. 0021-9606 10.1063/1.1711938 47, 614 (1967); (c) P. K. Pearson, C. F. Bender, and H. F. Schaefer III, J. Chem. Phys. 0021-9606 10.1063/1.1675663 55, 5235 (1971); (d) S. A. Houlden and I. G. Csizmadia, Theor. Chim. Acta 0040-5744 10.1007/BF00546902 35, 173 (1974); (e) R. J. Blint and W. A. Goddard III, Chem. Phys. 0301-0104 10.1016/0301-0104(74)87001-1 3, 297 (1974); (f) R. Cimiraglia and M. Persico, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(81)90128-4 87, 303 (1981); (g) M. Jaszuński, B. O. Roos, and P.-O. Widmark, J. Chem. Phys. 75, 306 (1981).
- (1966) J. Mol. Spectrosc. , vol.20 , pp. 341
- Grimaldi, F.¹ Lecourt, A.² Lefebvre-Brion, H.³ Moser, C.M.⁴ Cade, P.E.⁵ Huo, W.M.⁶ Pearson, P.K.⁷ Bender, C.F.⁸ Iii, F.S.H.⁹ Houlden, S.A.¹⁰ Csizmadia, I.G.¹¹ Blint, R.J.¹² Iii, A.G.W.¹³ Cimiraglia, R.¹⁴ Persico, M.¹⁵ Jaszuński, M.¹⁶ Roos, B.O.¹⁷ Widmark, P.-O.¹⁸

19
- 0001022356
- L. Gagliardi, G. L. Bendazzoli, and S. Evangelisti, Mol. Phys. 91, 861 (1997).
- (1997) Mol. Phys. , vol.91 , pp. 861
- Gagliardi, L.¹ Bendazzoli, G.L.² Evangelisti, S.³

20
- 84987057084
- C. E. Waltz, H.-W. Kim, and H. F. Hameka, Int. J. Quantum Chem. 17, 479 (1980).
- (1980) Int. J. Quantum Chem. , vol.17 , pp. 479
- Waltz, C.E.¹ Kim, H.-W.² Hameka, H.F.³

21
- 52849115035
- G. T. Daborn and N. C. Handy, Mol. Phys. 49, 1277 (1983).
- (1983) Mol. Phys. , vol.49 , pp. 1277
- Daborn, G.T.¹ Handy, N.C.²

22
- 0001150282
- A. Halkier, H. Larsen, J. Olsen, P. Jørgensen, and J. Gauss, J. Chem. Phys. 110, 734 (1999).
- (1999) J. Chem. Phys. , vol.110 , pp. 734
- Halkier, A.¹ Larsen, H.² Olsen, J.³ Jørgensen, P.⁴ Gauss, J.⁵

23
- 11744318360
- C. J. Reid, Int. J. Mass Spectrom. Ion Process. 124, R25 (1993).
- (1993) Int. J. Mass Spectrom. Ion Process. , vol.124 , pp. 25
- Reid, C.J.¹

24
- 3743149763
- K. M. Griffing and J. Simons, J. Chem. Phys. 62, 535 (1975).
- (1975) J. Chem. Phys. , vol.62 , pp. 535
- Griffing, K.M.¹ Simons, J.²

25
- 0001615426
- P. Rosmus and W. Meyer, J. Chem. Phys. 69, 2745 (1978).
- (1978) J. Chem. Phys. , vol.69 , pp. 2745
- Rosmus, P.¹ Meyer, W.²

26
- 0000958473
- G. Frenking and W. Koch, J. Chem. Phys. 84, 3224 (1986).
- (1986) J. Chem. Phys. , vol.84 , pp. 3224
- Frenking, G.¹ Koch, W.²

27
- 45449121104
- J. A. Pople, P. von R. Schleyer, J. Kaneti, and G. Spitznagel, Chem. Phys. Lett. 145, 359 (1988).
- (1988) Chem. Phys. Lett. , vol.145 , pp. 359
- Pople, J.A.¹ Von R. Schleyer, P.² Kaneti, J.³ Spitznagel, G.⁴

28
- 0000697956
- G. Morosi, M. Mella, and D. Bressanini, J. Chem. Phys. 111, 6755 (1999).
- (1999) J. Chem. Phys. , vol.111 , pp. 6755
- Morosi, G.¹ Mella, M.² Bressanini, D.³

29
- 0001149899
- J. D. Dill, P. von R. Schleyer, and J. A. Pople, J. Am. Chem. Soc. 97, 3402 (1975).
- (1975) J. Am. Chem. Soc. , vol.97 , pp. 3402
- Dill, J.D.¹ Von R. Schleyer, P.² Pople, J.A.³

30
- 0005779095
- C. Jouany, J. C. Barthelat, and J. P. Dauden, Chem. Phys. Lett. 136, 52 (1987).
- (1987) Chem. Phys. Lett. , vol.136 , pp. 52
- Jouany, C.¹ Barthelat, J.C.² Dauden, J.P.³

31
- 0347535827
- M. Sana, G. Leroy, and Ch. Henriet, J. Mol. Struct. 187, 233 (1989).
- (1989) J. Mol. Struct. , vol.187 , pp. 233
- Sana, M.¹ Leroy, G.² Henriet, Ch.³

32
- 0000578262
- G. Treboux and J.-C. Barthelat, J. Am. Chem. Soc. 115, 4870 (1993).
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 4870
- Treboux, G.¹ Barthelat, J.-C.²

33
- 0001434171
- T. J. Tague, Jr. and L. Andrews, J. Am. Chem. Soc. 116, 4970 (1994).
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 4970
- Tague Jr., T.J.¹ Andrews, L.²

34
- 0001671593
- L. B. Knight, K. Kerr, P. K. Miller, and C. A. Arrington, J. Phys. Chem. 99, 16842 (1995).
- (1995) J. Phys. Chem. , vol.99 , pp. 16842
- Knight, L.B.¹ Kerr, K.² Miller, P.K.³ Arrington, C.A.⁴

35
- 0039477932
- (a), 0022-2852 10.1006/jms1996.7233, ();, J. Mol. Spectrosc. 182, 295 (1997).
- (a) M. Perić, B. Ostojić, and B. Engels, J. Mol. Spectrosc. 0022-2852 10.1006/jmsp.1996.7233 182, 280 (1997); M. Perić, B. Ostojić, and B. Engels, J. Mol. Spectrosc. 182, 295 (1997).
- (1997) J. Mol. Spectrosc. , vol.182 , pp. 280
- Perić, M.¹ Ostojić, B.² Engels, B.³ Perić, M.⁴ Ostojić, B.⁵ Engels, B.⁶

36
- 85034878896
- 0040-5744 10.1007/BF02394557, ();, Theor. Chim. Acta 39, 217 (1975).
- R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 0040-5744 10.1007/BF02394557 35, 33 (1974); R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 39, 217 (1975).
- (1974) Theor. Chim. Acta , vol.35 , pp. 33
- Buenker, R.J.¹ Peyerimhoff, S.D.² Buenker, R.J.³ Peyerimhoff, S.D.⁴

37
- 0006244148
- 0009-2614 10.1016/S0009-2614(89)87395-6, ();, J. Chem. Phys. 0021-9606 10.1063/1.464480 98, 8718 (1993);, J. Chem. Phys. 0021-9606 10.1063/1.465990 99, 5219 (1993);, J. Chem. Phys. 112, 3106E (2000).
- K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(89)87395-6 157, 479 (1989); J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.464480 98, 8718 (1993); P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 0021-9606 10.1063/1.465990 99, 5219 (1993); P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 112, 3106E (2000).
- (1989) Chem. Phys. Lett. , vol.157 , pp. 479
- Raghavachari, K.¹ Trucks, G.W.² Pople, J.A.³ Head-Gordon, M.⁴ Watts, J.D.⁵ Gauss, J.⁶ Bartlett, R.J.⁷ Knowles, P.J.⁸ Hampel, C.⁹ Werner, H.-J.¹⁰ Knowles, P.J.¹¹ Hampel, C.¹² Werner, H.-J.¹³

38
- 42149168699
- 2007, NIST Atomic Spectra Database (version 3.1.3), (online). Available: http://physics.nist.gov/asd3 (29 November). National Institute of Standards and Technology, Gaithersburg, MD.
- Y. Ralchenko, F.-C. Jou, D. E. Kelleher, A. E. Kramida, A. Musgrove, J. Reader, W. L. Wiese, and K. Olsen, 2007, NIST Atomic Spectra Database (version 3.1.3), (online). Available: http://physics.nist.gov/asd3 (29 November 2007). National Institute of Standards and Technology, Gaithersburg, MD.
- (2007)
- Ralchenko, Y.¹ Jou, F.-C.² Kelleher, D.E.³ Kramida, A.E.⁴ Musgrove, A.⁵ Reader, J.⁶ Wiese, W.L.⁷ Olsen, K.⁸

39
- 42149122228
- Atomic Energy Levels, Nat. Bur. Stand. (U.S.) Circ. No. 35 (U.S. GPO, Washington, D.C.).
- C. A. Moore, Atomic Energy Levels, Nat. Bur. Stand. (U.S.) Circ. No. 35 (U.S. GPO, Washington, D.C., 1971).
- (1971)
- Moore, C.A.¹

40
- 33746614482
- T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1985).
- (1985) J. Chem. Phys. , vol.90 , pp. 1007
- Dunning Jr., T.H.¹

41
- 36449006587
- D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995).
- (1995) J. Chem. Phys. , vol.103 , pp. 4572
- Woon, D.E.¹ Dunning Jr., T.H.²

42
- 4143095330
- 0021-9606 10.1063/1.462569, ();, J. Chem. Phys. 100, 2975 (1994).
- R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 0021-9606 10.1063/1.462569 96, 6796 (1992); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 100, 2975 (1994).
- (1992) J. Chem. Phys. , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning Jr., T.H.² Harrison, R.J.³ Kendall, R.A.⁴ Dunning Jr., T.H.⁵ Harrison, R.J.⁶

43
- 42149102826
- MOLPRO, version 2006.1, a package of ab initio programs, see http://www.molpro.net.
- H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, version 2006.1, a package of ab initio programs, see http://www.molpro.net.
- Werner, H.-J.¹ Knowles, P.J.² Lindh, R.³

44
- 0035880942
- MRCC, a string-based quantum chemical program suite written by. See also, (), as well as www.mrcc.hu.
- MRCC, a string-based quantum chemical program suite written by M. Kállay. See also M. Kállay, P. R. Surján, J. Chem. Phys. 115, 2945 (2001), as well as www.mrcc.hu.
- (2001) J. Chem. Phys. , vol.115 , pp. 2945
- Kállay, M.¹ Kállay, M.² Surján, P.R.³

45
- 0001126450
- M. Scheer, R. C. Bilodeau, and H. K. Haugen, Phys. Rev. Lett. 80, 2562 (1998).
- (1998) Phys. Rev. Lett. , vol.80 , pp. 2562
- Scheer, M.¹ Bilodeau, R.C.² Haugen, H.K.³

46
- 0007690695
- C. Froese Fischer and G. Gaigalas, J. Phys. B 29, 1169 (1996).
- (1996) J. Phys. B , vol.29 , pp. 1169
- Froese Fischer, C.¹ Gaigalas, G.²

47
- 0011700209
- D. H. Lee, W. D. Brandon, D. Hanstorp, and D. J. Pegg, Phys. Rev. A 53, R633 (1996).
- (1996) Phys. Rev. A , vol.53 , pp. 633
- Lee, D.H.¹ Brandon, W.D.² Hanstorp, D.³ Pegg, D.J.⁴

48
- 0000424015
- K. R. Lykke, K. K. Murray, and W. C. Lineberger, Phys. Rev. A 43, 6104 (1991).
- (1991) Phys. Rev. A , vol.43 , pp. 6104
- Lykke, K.R.¹ Murray, K.K.² Lineberger, W.C.³

49
- 36148931496
- 0003-3804 10.1016/0003-4916(74)90333-9, ();, Phys. Rev. A 1050-2947 10.1103/PhysRevA.32.756 32, 756 (1985);, Phys. Rev. A 1050-2947 10.1103/PhysRevA.33.3742 33, 3742 (1986);, Phys. Rev. A 39, 6016 (1989).
- M. Douglas and N. M. Kroll, Ann. Phys. 0003-3804 10.1016/0003-4916(74) 90333-9 82, 89 (1974); B. A. Hess, Phys. Rev. A 1050-2947 10.1103/PhysRevA.32. 756 32, 756 (1985); B. A. Hess, Phys. Rev. A 1050-2947 10.1103/PhysRevA.33.3742 33, 3742 (1986); G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016 (1989).
- (1974) Ann. Phys. , vol.82 , pp. 89
- Douglas, M.¹ Kroll, N.M.² Hess, B.A.³ Hess, B.A.⁴ Jansen, G.⁵ Hess, B.A.⁶

50
- 0000866374
- A. Kalemos, A. Mavridis, and A. Metropoulos, J. Chem. Phys. 111, 9536 (1999).
- (1999) J. Chem. Phys. , vol.111 , pp. 9536
- Kalemos, A.¹ Mavridis, A.² Metropoulos, A.³

51
- 42149184927
- Unpublished results of this laboratory.
- Unpublished results of this laboratory.

52
- 0000797933
- M. Martin, J. Photochem. Photobiol., A 66, 263 (1992).
- (1992) J. Photochem. Photobiol., A , vol.66 , pp. 263
- Martin, M.¹

53
- 42149138727
- Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (van Nostrand, Florida).
- G. Herzberg, Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (van Nostrand, Florida, 1991).
- (1991)
- Herzberg, G.¹

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