Bonding in beryllium clusters

Annual Review of Physical Chemistry

Volumn 62, Issue , 2011, Pages 375-393

  Heaven, Michael C ^a   Merritt, Jeremy M ^a,b   Bondybey, Vladimir E ^a  

^a EMORY UNIVERSITY   (United States)

^b ELI LILLY AND COMPANY   (United States)

Author keywords

configuration interaction; electron correlation; electronic structure calculations; many body forces; metal clusters

Indexed keywords

BOND STRENGTH (CHEMICAL); DIMERS; ELECTRON CORRELATIONS; ELECTRONIC STRUCTURE; GROUND STATE; MOLECULES; QUANTUM CHEMISTRY;

BERYLLIUM DIMERS; BODY FORCES; BOND ORDERS; BULK PHASE; CONFIGURATION INTERACTIONS; ELECTRONIC STRUCTURE CALCULATIONS; MANY BODY; MANY-BODY FORCE; METAL CLUSTER; METALLIC STATE;

BERYLLIUM;

EID: 79953200875     PISSN: 0066426X     EISSN: None     Source Type: Book Series    
DOI: 10.1146/annurev-physchem-032210-102545     Document Type: Article

References (90)

1. Jena P, Castleman AWJr. 2006. Clusters: a bridge across the disciplines of physics and chemistry. Proc. Natl. Acad. Sci. USA 103:10560-69. (Pubitemid 44078017)
2. Cohen ML, Chou MY, Knight WD, de Heer WA. 1987. Physics of metal clusters. J. Phys. Chem. 91:3141-49.
3. Jellinek J, Acioli PH. 2002. Magnesium clusters: structural and electronic properties and the size-induced nonmetal-to-metal transition. J. Phys. Chem. A 106:10919-25. (Pubitemid 35384829)
4. Acioli PH, Jellinek J. 2002. Electron binding energies of anionic magnesium clusters and the nonmetalto- metal transition. Phys. Rev. Lett. 89:213402.
5. Thomas OC, Zheng WJ, Xu SJ, Bowen KH. 2002. Onset of metallic behavior in magnesium clusters. Phys. Rev. Lett. 89:213403.
6. Junquera-Hernandez JM, Sanchez-Marin J, Bendazzoli GL, Evangelisti S. 2004. Full configuration interaction calculation of Be3. J. Chem. Phys. 120:8405-11.
7. Kaplan IG, Murrell JN, Roszak S, Leszczynski J. 2002. Ab initio model potentials for the alkaline-earth trimers Be3, Mg3, and Ca3. Mol. Phys. 100:843-49. (Pubitemid 35445951)
8. Kaplan IG, Roszak S, Leszczynski J. 2000. Nature of binding in the alkaline-earth clusters: Be3, Mg3, and Ca3. J. Chem. Phys. 113:6245-52.
9. Lee JS. 2003. Basis-set limit binding energies of Ben andMgn (n=2, 3, 4) clusters.Phys. Rev. A 68:043201.
10. Lee JS. 2005. Accurate ab initio binding energies of alkaline earth metal clusters. J. Phys. Chem. A 109:11927-32. (Pubitemid 43063644)
11. Lee TJ, Rendell AP, Taylor PR. 1990. Theoretical investigations of the structures and binding energies of Ben and Mgn (n=3-5) clusters. J. Chem. Phys. 92:489-95.
12. Sudhakar PV, Lammertsma K. 1993. Bond properties of Be3-7 clusters. J. Chem. Phys. 99:7929-37.
13. Whiteside RA, Krishnan R, Pople JA, Krogh-Jespersen MB, Schleyer PvR, Wenke G. 1980. Small elemental clusters. I. The structures of beryllium clusters (Be2, Be3, Be4, and Be5). J. Comput. Chem. 1:307-22.
14. Harrison RJ, Handy NC. 1986. The binding energies of small beryllium clusters. Chem. Phys. Lett. 123:321-26.
15. Cerowski V, Rao BK, Khanna SN, Jena P, Ishii S, et al. 2005. Evolution of the electronic structure of Be clusters. J. Chem. Phys. 123:074329.
16. Kolchin AM, Hall RW. 2000. Electronic properties of small neutral and charged beryllium clusters. J. Chem. Phys. 113:4083-92.
17. Srinivas S, Jellinek J. 2004. Structural and electronic properties of small beryllium clusters: a theoretical study. J. Chem. Phys. 121:7243-52.
18. BeyerMK, Kaledin LA, Kaledin AL, Heaven MC, Bondybey VE. 2000. Density functional calculations of beryllium clusters Ben, n=2-8. Chem. Phys. 262:15-23.
19. Fraga S, Ransil BJ. 1961. Molecular structure. V. Computed spectroscopic constants for selected diatomic molecules of the first row. J. Chem. Phys. 35:669-78.
20. Fraga S, Ransil BJ. 1962. Molecular structure. VII. Limited configuration interaction for selected firstrow diatomics. J. Chem. Phys. 36:1127-42.
21. Bender CF, Davidson ER. 1967. Theoretical calculation of the potential curves of the Be2 molecule. J. Chem. Phys. 47:4972-78.
22. Lengsfield BH III, McLean AD, Yoshimine M, Liu B. 1983. The binding energy of the ground state of diatomic beryllium. J. Chem. Phys. 79:1891-95.
23. Harrison RJ, Handy NC. 1983. Full CI results for diatomic beryllium and hydrogen molecule dimer (H2)2 in large basis sets. Chem. Phys. Lett. 98:97-101.
24. KlopperW, KutzelniggW. 1991. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second-order Moeller-Plesset (MP2-R12) calculations on molecules of first row atoms. J. Chem. Phys. 94:2020-30.
25. Watts JD, Cernusak I, Noga J, Bartlett RJ, Bauschlicher CW Jr, et al. 1990. Triple and quadruple excitation contributions to the binding in beryllium clusters: calibration calculations on the beryllium trimer. J. Chem. Phys. 93:8875-80.
26. Staerck J, Meyer W. 1996. The ground state potential of the beryllium dimer. Chem. Phys. Lett. 258:421-26. (Pubitemid 126165750)
27. Roeggen I, Almlof J. 1996. Interatomic potential for the X1+g state of Be2. Int. J. Quantum Chem. 60:453-66.
28. Boys SF, Bernardi F. 1970. The calculation of small molecular interactions by the differences of separate total energies: some procedures with reduced errors. Mol. Phys. 19:553-66.
29. Bondybey VE. 1984. Electronic structure and bonding of diatomic beryllium. Chem. Phys. Lett. 109:436-41.
30. Merritt JM, Bondybey VE, Heaven MC. 2009. Beryllium dimer: caught in the act of bonding. Science 324:1548-51.
31. Brom JM Jr, Hewett WD Jr, Weltner W Jr. 1975. Optical spectra of beryllium atoms and diatomic beryllium molecules in rare gas matrices. J. Chem. Phys. 62:3122-30.
32. Bondybey VE, English JH. 1984. Laser vaporization of beryllium: gas phase spectrum and molecular potential of diatomic beryllium. J. Chem. Phys. 80:568-70.
33. Bondybey VE. 1985. Laser-induced fluorescence and bonding of metal dimers. Science 227:125-31. (Pubitemid 15605295)
34. Roeggen I, Veseth L. 2004. Interatomic potential for the X1+g state of Be2, revisited. Int. J. Quantum Chem. 101:201-10.
35. Spirko V. 2006. Potential energy curve of Be2 in its ground electronic state. J. Mol. Spectrosc. 235:268-70. (Pubitemid 43209023)
36. Martin JML. 1999. The ground-state spectroscopic constants of Be2 revisited. Chem. Phys. Lett. 303:399-407.
37. Petersson GA, Shirley WA. 1989. The beryllium dimer potential. Chem. Phys. Lett. 160:494-501.
38. Gdanitz RJ. 1999. Accurately solving the electronic Schr ̈odinger equation of atoms and molecules using explicitly correlated (r12)MR-CI: the ground state of beryllium dimer (Be2). Chem. Phys. Lett. 312:578-84.
39. Patkowski K, Podeszwa R, Szalewicz K. 2007. Interactions in diatomic dimers involving closed-shell metals. J. Phys. Chem. A 111:12822-38.
40. Patkowski K, Spirko V, Szalewicz K. 2009. On the elusive twelfth vibrational state of beryllium dimer. Science 326:1382-84.
41. Toulouse J, Gerber IC, Jansen G, Savin A, Angyan JG. 2009. Adiabatic-connection fluctuationdissipation density-functional theory based on range separation. Phys. Rev. Lett. 102:096404.
42. Vetere V, Monari A, Scemama A, Bendazzoli GL, Evangelisti S. 2009. A theoretical study of linear beryllium chains: full configuration interaction. J. Chem. Phys. 130:024301.
43. Anderson AG, Goddard WA. 2010. Generalized valence bond wave functions in quantum Monte Carlo. J. Chem. Phys. 132:164110.
44. Fromager E, Cimiraglia R, Jensen HJA. 2010. Merging multireference perturbation and densityfunctional theories by means of range separation: potential curves for Be2, Mg2, and Ca2. Phys. Rev. A 81:024502.
45. Nguyen H-V, Galli G. 2010. A first-principles study of weakly bound molecules using exact exchange and the random phase approximation. J. Chem. Phys. 132:044109.
46. SchmidtMW, Ivanic J, Ruedenberg K. 2010. Electronic structure analysis of the ground-state potential energy curve of Be2. J. Phys. Chem. A 114:8687-96.
47. Tang KT, Toennies JP. 2003. The Van derWaals potentials between all of the rare gas atoms from He to Rn. J. Chem. Phys. 118:4976-83.
48. Le Roy RJ, Dattani NS, Coxon JA, Ross AJ, Crozet P, Linton C. 2009. Accurate analytic potentials for Li2(X) and Li2(A) from 2 to 90 ? A, and the radiative lifetime of Li(2p). J. Chem. Phys. 131:204309.
49. Balfour WJ, Douglas AE. 1970. Absorption spectrum of the diatomic magnesium molecule. Can. J. Phys. 48:901-14.
50. StwalleyWC. 1970. Long-range analysis of the internuclear potential of Mg2. Chem. Phys. Lett. 7:600-2.
51. Bruna PJ, Wright JS. 1996. Strongly bound doubly excited states of Be2. Can. J. Chem. 74:998-1004. (Pubitemid 126423912)
52. Kaledin LA, Kaledin AL, Heaven MC, Bondybey VE. 1999. Electronic structure of Be2: theoretical and experimental results. J. Mol. Struct. 461-462:177-86.
53. Merritt JM, Kaledin AL, Bondybey VE, Heaven MC. 2008. The ionization energy of Be2, and spectroscopic characterization of the (1)3v, (2)3g, and (3)3g states. Phys. Chem. Chem. Phys. 10:4006-13.
54. PeculM, JaszunskiM, Larsen H, JorgensenP. 2000. Singlet excited states of Be2. J. Chem. Phys. 112:3671-79.
55. Meng B, Bruna PJ, Wright JS. 1993. Stability of highly excited electronic states of the beryllium diatomic monopositive ion. Mol. Phys. 79:1305-25.
56. Hogreve H. 1991. Theoretical calculations for low-lying adiabatic states of Be2+. Chem. Phys. Lett. 187:479-86.
57. Fischer I, Bondybey VE, Rosmus P, Werner HJ. 1991. Theoretical study of the electronic states of BeLi and Be2+. Chem. Phys. 151:295-308.
58. Antonov IO, Barker BJ, Bondybey VE, Heaven MC. 2010. Spectroscopic characterization of Be2+ X2u+ and the ionization energy of Be2. J. Chem. Phys. 133:074309.
59. Bruna PJ, Meng B, Wright JS. 1993. Importance of strongly bound excited states in the electronic spectrum of Be2+. J. Mol. Spectrosc. 159:79-95.
60. Daudey JP, Novaro O, KolosW, BerrondoM. 1979. Convergence of multibody expansions for alkaline earth metals: contrast between magnesium and beryllium clusters. J. Chem. Phys. 71:4297-303.
61. Bulski M, ChalasinskiG. 1986. Perturbation calculations of the nonadditivity of the exchange-dispersion energy for the beryllium trimer system. Chem. Phys. Lett. 128:25-30.
62. Rendell AP, Lee TJ, Taylor PR. 1990. Vibrational frequencies for the beryllium trimer and tetramer (Be3 and Be4). J. Chem. Phys. 92:7050-56.
63. Khanna SN, Reuse F, Buttet J. 1988. Stability and observability of charged beryllium clusters. Phys. Rev. Lett. 61:535-38.
64. Klopper W, Almloef J. 1993. Towards the one-particle basis set limit of second-order correlation energies: MP2-R12 calculations on small beryllium and magnesium (Ben and Mgn) clusters (n=1-4). J. Chem. Phys. 99:5167-77.
65. Marino MM, Ermler WC. 1987. Electronic states and geometries of small beryllium clusters. J. Chem. Phys. 86:6283-94.
66. Junquera-Hernandez JM, Sanchez-Marin J, Bendazzoli GL, Evangelisti S. 2004. Full configuration interaction calculation of singlet excited states of Be3. J. Chem. Phys. 121:7103-9.
67. Klos J, Zuchowski PS, Rajchel L, Chalasinski G, Szczesniak MM. 2008. Nonadditive interactions in ns2 and spin-polarized ns metal atom trimers. J. Chem. Phys. 129:134302.
68. Kowalski K, Hirata S, Wloch M, Piecuch P, Windus TL. 2005. Active-space coupled-cluster study of electronic states of Be3. J. Chem. Phys. 123:074319.
69. Lee TJ, Rendell AP, Taylor PR. 1990. Comparison of the quadratic configuration interaction and coupled-cluster approaches to electron correlation including the effect of triple excitations. J. Phys. Chem. 94:5463-68.
70. Pastore M, Monari A, Angeli C, Bendazzoli GL, Cimiraglia R, Evangelisti S. 2009. A theoretical study of BeN linear chains: variational and perturbative approaches. J. Chem. Phys. 131:034309.
71. Shirley WA, Petersson GA. 1991. Comment: the convergence of coupled-cluster methods for the beryllium dimer. Chem. Phys. Lett. 181:588-90.
72. Bulski M. 1975. Exchange repulsion between beryllium atoms. Mol. Phys. 29:1171-79.
73. Hernandez-Cobos J, Kaplan IG, Murrell JN. 1997. An analytical representation of the model potential for beryllium trimers. Mol. Phys. 92:63-69. (Pubitemid 127474872)
74. Kaplan IG. 1999. Nature of binding in small metal clusters. Int. J. Quantum Chem. 74:241-47. (Pubitemid 129648676)
75. Blaisten-Barojas E, Khanna SN. 1988. Development of a first-principles many-body potential for beryllium. Phys. Rev. Lett. 61:1477-80.
76. Kawai R, Weare JH. 1990. From Van der Waals to metallic bonding: the growth of beryllium clusters. Phys. Rev. Lett. 65:80-83.
77. Bersuker IB. 2006. The Jahn-Teller Effect. Cambridge, UK: Cambridge Univ. Press.
78. Khanna SN, Reuse F, Buttet J. 1989. Electronic structure and stability of charged beryllium clusters. Z. Phys. D 12:357-59.
79. Diaz CC, Kaplan IG, Roszak S. 2005. Theoretical study of the electron affinities of the alkaline-earth tetramers possessing Td symmetry: Be4 and Mg4. J. Mol. Model. 11:330-34. (Pubitemid 41644667)
80. Bauschlicher CW Jr, Bagus PS, Cox BN. 1982. On hybridization and bonding in the alkaline earths: atomic beryllium, atomic magnesium, and atomic calcium. J. Chem. Phys. 77:4032-38.
81. Ermler WC, Kern CW, Pitzer RM, Winter NW. 1986. Ab initio calculations on electronic states of beryllium atomic cluster (Be13). J. Chem. Phys. 84:3937-43.
82. Ermler WC, Ross RB, Kern CW, Pitzer RM, Winter NW. 1988. Selected properties of beryllium clusters in ab initio model approximations. J. Phys. Chem. 92:3042-46.
83. Ross RB, Ermler WC, Kern CW, Pitzer RM. 1992. Ab initio studies of the electronic structure and density of states of metallic beryllium. Int. J. Quantum Chem. 41:733-47.
84. Ross RB, ErmlerWC, Luana V, Pitzer RM, Kern CW. 1990. Ab initio models for beryllium (Be81 and Be87) metal clusters. Int. J. Quantum Chem. 24:225-40.
85. Ross RB, Ermler WC, Pitzer RM, Kern CW. 1987. Ab initio calculations on electronic states of beryllium atomic clusters (Be51 and Be57). Chem. Phys. Lett. 134:115-20.
86. Ross RB, Kern CW, Pitzer RM, ErmlerWC. 1995. Ab initio studies of the electronic structure of Be93, Be105, Be111, and Be123 clusters. Int. J. Quantum Chem. 55:393-410.
87. Ross RB, Kern CW, Pitzer RM, ErmlerWC, Winter NW. 1990. Ab initio properties of electronic states of beryllium cluster (Be69). J. Phys. Chem. 94:7771-74.
88. Tang S, Freeman AJ, Ross RB, Kern CW. 1995. Local density functional studies of electronic structure of Be135. J. Chem. Phys. 103:2555-60.
89. Car R, Parrinello M. 1986. Unified approach for molecular dynamics and density-functional theory. Phys. Rev. Lett. 55:2471-74.
90. NeeMJ, Osterwalder A, Zhou J, NeumarkDM. 2006. Slow electron velocity-map imaging photoelectron spectra of the methoxide anion. J. Chem. Phys. 125:014306