The Beryllium tetramer: Profiling an elusive molecule

Journal of Chemical Physics

Volumn 134, Issue 7, 2011, Pages

  Ascik, Peter N ^a   Wilke, Jeremiah J ^a   Simmonett, Andrew C ^a   Yamaguchi, Yukio ^a   Schaefer III, Henry F ^a  

^a UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC VIBRATIONAL FREQUENCY; BASIS SETS; COMPLETE BASIS SET LIMIT; COUPLED-CLUSTER METHODS; COUPLED-CLUSTER THEORY; DISSOCIATION ENERGIES; EXPERIMENTAL IDENTIFICATION; FUNDAMENTAL FREQUENCIES; NON-BORN-OPPENHEIMER EFFECTS; PERTURBATIVE TRIPLE EXCITATIONS; QUADRUPLE EXCITATIONS; QUARTIC FORCE FIELDS; SECOND ORDERS; STRUCTURE AND ENERGETICS; TETRAMERS; VIBRATIONAL PERTURBATION THEORY;

BERYLLIUM; BOND LENGTH; ELECTRIC CIRCUIT BREAKERS; MOLECULAR VIBRATIONS; MOLECULES; NUMERICAL METHODS; OLIGOMERS; QUANTUM CHEMISTRY; SURFACE PHENOMENA;

PERTURBATION TECHNIQUES;

EID: 79951858812     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3553366     Document Type: Article

References (123)

1. J. M. Merritt, V. E. Bondybey, and M. C. Heaven, Science, 324, 1548 (2009). 10.1126/science.1174326
2. K. Patkowski, V. pirko, and K. Szalewicz, Science, 326, 1382 (2009). 10.1126/science.1181017
3. J. M. Merritt, M. C. Heaven, and V. E. Bondybey, Abstr. Ohio State Univ. Int. Symp. Mol. Spectrosc. (2008).
4. J. M. Junquera-Hernndez, J. Snchez-Marn, G. L. Bendazzoli, and S. Evangelisti, J. Chem. Phys. 120, 8405 (2004). 10.1063/1.1695328
5. C. W. Bauschlicher, P. S. Bagus, and H. F. Schaefer, IBM J. Res. Develop. 22, 213 (1978). 10.1147/rd.223.0213
6. R. J. Harrison and N. C. Handy, Chem. Phys. Lett. 98, 97 (1983). 10.1016/0009-2614(83)87105-X
7. T. J. Lee, D. J. Fox, H. F. Schaefer, and R. M. Pitzer, J. Chem. Phys. 81, 356 (1984). 10.1063/1.447313
8. G. H. F. Diercksen, V. Kell, and A. J. Sadlej, Chem. Phys. 96, 59 (1985). 10.1016/0301-0104(85)80195-6
9. C. Sosa, J. Noga, and R. J. Bartlett, J. Chem. Phys. 88, 5974 (1988). 10.1063/1.454511
10. W. A. Shirley and G. A. Petersson, Chem. Phys. Lett. 181, 588 (1991). 10.1016/0009-2614(91)80319-S
11. J. Noga, W. Kutzelnigg, and W. Klopper, Chem. Phys. Lett. 199, 497 (1992). 10.1016/0009-2614(92)87034-M
12. S. Evangelisti, G. Luigi Bendazzoli, and L. Gagliardi, Chem. Phys. 185, 47 (1994). 10.1016/0301-0104(94)00103-0 (Pubitemid 24801537)
13. B. H. Lengsfield, A. D. McLean, M. Yoshimine, and B. Liu, J. Chem. Phys. 79, 1891 (1983). 10.1063/1.445966
14. J. H. Bartlett and W. H. Furry, Phys. Rev. 38, 1615 (1931). 10.1103/PhysRev.38.1615
15. S. Fraga and B. J. Ransil, J. Chem. Phys. 34, 669 (1961). 10.1063/1.1731987
16. S. Fraga and B. J. Ransil, J. Chem. Phys. 36, 1127 (1962). 10.1063/1.1732704
17. C. F. Bender and E. R. Davidson, J. Chem. Phys. 47, 4972 (1967). 10.1063/1.1701748
18. P. E. Cade and A. C. Wahl, At. Data Nucl. Data Tables 13, 339 (1974). 10.1016/0092-640X(74)90006-0
19. K. D. Jordan and J. Simons, J. Chem. Phys. 67, 4027 (1977). 10.1063/1.435431
20. R. A. Chiles and C. E. Dykstra, J. Chem. Phys. 74, 4544 (1981). 10.1063/1.441643
21. C. E. Dykstra, H. F. Schaefer, and W. Meyer, J. Chem. Phys. 65, 5141 (1976). 10.1063/1.433055
22. M. R. A. Blomberg and P. E. M. Siegbahn, Int. J. Quantum Chem. 14, 583 (1978). 10.1002/qua.560140505
23. R. O. Jones, J. Chem. Phys. 71, 1300 (1979). 10.1063/1.438430
24. M. R. A. Blomberg, P. E. M. Siegbahn, and B. O. Roos, Int. J. Quantum Chem. 17, 229 (1980). doi:10.1002/qua.560180826
25. R. J. Bartlett and G. D. Purvis, Int. J. Quantum Chem. 14, 561 (1978). 10.1002/qua.560140504
26. R. A. Whiteside, R. Krishnan, J. A. Pople, M.-B. Krogh-Jespersen, P. V. R. Schleyer, and G. Wenke, J. Chem. Phys. 1, 307 (1980). doi:10.1002/jcc. 540010402
27. G. Pacchioni and J. Kouteck, Chem. Phys. 71, 181 (1982). 10.1016/0301-0104(82)87018-3
28. J. M. Brom, W. D. Hewett, and W. Weltner, J. Chem. Phys. 62, 3122 (1975). 10.1063/1.430926
29. B. Liu and A. D. McLean, J. Chem. Phys. 72, 3418 (1980). 10.1063/1.439528
30. V. E. Bondybey and J. H. English, J. Chem. Phys. 80, 568 (1984). 10.1063/1.446434
31. V. E. Bondybey, Chem. Phys. Lett. 109, 436 (1984). 10.1016/0009-2614(84) 80339-5
32. V. E. Bondybey, Science, 227, 125 (1985). 10.1126/science.227.4683.125
33. H. F. Schaefer, D. R. McLaughlin, F. E. Harris, and B. J. Alder, Phys. Rev. Lett. 25, 988 (1970). 10.1103/PhysRevLett.25.988
34. Y. S. Lee and R. J. Bartlett, J. Chem. Phys. 80, 4371 (1984). 10.1063/1.447214
35. B. Weiner and Y. Öhrn, J. Chem. Phys. 83, 2965 (1985). 10.1063/1.449199
36. R. J. Harrison and N. C. Handy, Chem. Phys. Lett. 123, 321 (1986). 10.1016/0009-2614(86)80080-X
37. I. Reggen, K. Morokuma, and K. Yamashita, Chem. Phys. Lett. 140, 349 (1987). 10.1016/0009-2614(87)80745-5
38. W. Klopper and J. Almlf, J. Chem. Phys. 99, 5167 (1993). 10.1063/1.466018
39. R. J. Gdanitz, Chem. Phys. Lett. 312, 578 (199). 10.1016/S0009-2614(99) 00985-9
40. G. A. Petersson and W. A. Shirley, Chem. Phys. Lett. 160, 494 (1989). 10.1016/0009-2614(89)80052-1
41. W. Klopper, Chem. Phys. Lett. 186, 583 (1991). 10.1016/0009-2614(91) 90471-K
42. I. Reggen and J. Almlf, Int. J. Quantum Chem. 60, 453 (1996). 10.1002/(SICI)1097-461X(1996)60:1453::AID-QUA443.0.CO;2-A
43. L. Fsti-Molnr and P. G. Szalay, Chem. Phys. Lett. 258, 400 (1996). 10.1016/0009-2614(96)00672-0
44. J. Strck and W. Meyer, Chem. Phys. Lett. 258, 421 (1996). 10.1016/0009-2614(96)00657-4
45. S. Evangelisti, G. L. Bendazzoli, R. Ansaloni, F. Dur, and E. Rossi, Chem. Phys. Lett. 252, 437 (1996). 10.1016/0009-2614(96)00177-7
46. L. A. Kaledin, A. L. Kaledin, M. C. Heaven, and V. E. Bondybey, J. Mol. Struct. 461-462, 177 (1999). doi:10.1016/S0166-1280(98)00425-4
47. J. M. L. Martin, Chem. Phys. Lett. 303, 399 (1999). 10.1016/S0009- 2614(99)00214-6
48. M. B. Sullivan, M. A. Iron, P. C. Redfern, J. M.L. Martin, L. A. Curtiss, and L. Radom, J. Phys. Chem. A 107, 5617 (2003). 10.1021/jp034851f
49. J. S. Lee, Phys. Rev. A 68, 043201 (2003). 10.1103/PhysRevA.68.043201
50. I. Reggen and L. Veseth, Int. J. Quantum Chem. 101, 201 (2005). 10.1002/qua.20222 (Pubitemid 40085876)
51. J. S. Lee, J. Phys. Chem. A 109, 11927 (2005). 10.1021/jp040705d (Pubitemid 43063644)
52. V. Špirko, J. Mol. Spectrosc. 235, 268 (2006). 10.1016/j.jms.2005.11.012 (Pubitemid 43209023)
53. R. B. Brewington, C. F. Bender, and H. F. Schaefer, J. Chem. Phys. 64, 905 (1976). 10.1063/1.432203
54. K. D. Jordan and J. Simons, J. Chem. Phys. 72, 2889 (1980). 10.1063/1.439396
55. C. W. Bauschlicher, P. S. Bagus, and B. N. Cox, J. Chem. Phys. 77, 4032 (1982). 10.1063/1.444313
56. C. M. Rohlfing and J. S. Binkley, Chem. Phys. Lett. 134, 110 (1987). 10.1016/0009-2614(87)87104-X
57. C. W. Bauschlicher, D. H. Liskow, C. F. Bender, and H. F. Schaefer, J. Chem. Phys. 62, 4815 (1975). 10.1063/1.430391
58. M. M. Marino and W. C. Ermler, J. Chem. Phys. 86, 6283 (1987). 10.1063/1.452465
59. R. J. Bartlett, J. Watts, S. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990). 10.1016/0009-2614(90)87031-L
60. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104 (1990). 10.1063/1.459002
61. T. J. Lee, A. P. Rendell, and P. R. Taylor, J. Chem. Phys. 92, 489 (1989). 10.1063/1.458570
62. A. P. Rendell, T. J. Lee, and P. R. Taylor, J. Chem. Phys. 92, 7050 (1990). 10.1063/1.458245
63. T. J. Lee, A. P. Rendell, and P. R. Taylor, J. Phys. Chem. 94, 5463 (1990). 10.1021/j100377a008
64. A. Karton, E. Rabinovich, J. M. L. Martin, and B. Ruscic, J. Chem. Phys. 125, 144108 (2006). 10.1063/1.2348881 (Pubitemid 44570774)
65. M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988). 10.1021/j100322a004
66. J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 94, 4334 (1991). 10.1063/1.460620
67. C. Hampel, K. A. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992). 10.1016/0009-2614(92)86093-W
68. J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992). 10.1016/0009-2614(92)87036-O
69. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
70. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993). 10.1063/1.465990
71. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993). 10.1063/1.464480
72. J. F. Stanton, Chem. Phys. Lett. 281, 130 (1997). 10.1016/S0009-2614(97) 01144-5
73. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987). 10.1063/1.452353
74. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988). 10.1016/0009-2614(88)80110-6
75. J. Gauss and J. F. Stanton, J. Chem. Phys. 116, 1773 (2002). 10.1063/1.1429244 (Pubitemid 34162239)
76. Y. J. Bomble, J. F. Stanton, M. Kllay, and J. Gauss, J. Chem. Phys. 123, 054101 (2005). 10.1063/1.1950567 (Pubitemid 41203873)
77. M. Kllay and J. Gauss, J. Chem. Phys. 123, 214105 (2005). 10.1063/1.2121589 (Pubitemid 41779769)
78. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
79. D. E. Woon and T. H. Dunning, J. Chem. Phys. 103, 4572 (1995). 10.1063/1.470645
80. M. A. Iron, M. Oren, and J. M.L. Martin, Mol. Phys. 101, 1345 (2003). 10.1080/0026897031000094498
81. MOLPRO, version 2009.1, a package of ab initio programs. designed by H.-J. Werner and P. J. Knowles, version 2009.1, R. D. Amos, A. Bernhardsson, A. Berning
82. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem. 44 (S26), 879 (1992). 10.1002/qua.560440876
83. J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, and R. J. Bartlett; with contributions from A. A. Auer, D. E. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Jusélius, W. J. Lauderdale, T. Metzroth, C. Michauk, D. P. ONeill, D. R. Price, K. Ruud, F. Schiffmann, A. Tajti, M. E. Varner, J. Vzquez; and the integral packages: MOLECULE (J. Almlf and P. R. Taylor), PROPS (P. R. Taylor), and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jrgensen, and J. Olsen). Current version see http://www.aces2.de.
84. M. Kllay and P. Surjn, J. Chem. Phys. 115, 2945 (2001). 10.1063/1.1383290 (Pubitemid 32796736)
85. A. Karton and J. M.L. Martin, Theor. Chem. Acc. 115, 330 (2006). 10.1007/s00214-005-0028-6 (Pubitemid 43542954)
86. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997). 10.1063/1.473863
87. A. L. L. East and W. D. Allen, J. Chem. Phys. 99, 4638 (1993). 10.1063/1.466062
88. A. G. Csszr, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 108, 9751 (1998). 10.1063/1.476449
89. J. M. Gonzales, C. Pak, R. S. Cox, W. D. Allen, H. F. Schaefer, A. G. Csszr, and G. Tarczay, Chem.-Eur. J. 9, 2173 (2003). 10.1002/chem.200204408
90. J. P. Kenny, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 118, 7353 (2003). 10.1063/1.1558533
91. M. S. Schuurman, S. R. Muir, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 120, 11586 (2004). 10.1063/1.1707013
92. H. Sellers and P. Pulay, Chem. Phys. Lett. 103, 463 (1984). 10.1016/0009-2614(84)85277-X
93. N. C. Handy, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 84, 4481 (1986). 10.1063/1.450020
94. E. F. Valeev and C. D. Sherrill, J. Chem. Phys. 118, 3921 (2003). 10.1063/1.1540626
95. A. Tajti, P. G. Szalay, A. G. Csszr, M. Kllay, J. Gauss, E. F. Valeev, B. Flowers, A. Vazquez, and J. F. Stanton, J. Chem. Phys. 121, 11599 (2004). 10.1063/1.1811608 (Pubitemid 40044263)
96. J. Gauss, A. Tajti, M. Kllay, J. F. Stanton, and P. G. Szalay, J. Chem. Phys. 125, 144111 (2006). 10.1063/1.2356465 (Pubitemid 44570777)
97. R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976). 10.1364/JOSA.66.001010
98. E. R. Davidson, Y. Ishikawa, and G. L. Malli, Chem. Phys. Lett. 84, 226 (1981). 10.1016/0009-2614(81)80331-4
99. C. W. Bauschlicher, J. M.L. Martin, and P. R. Taylor, J. Phys. Chem. A 103, 7715 (1999). 10.1021/jp991713a
100. G. Tarczay, A. G. Csszr, W. Klopper, and H. M. Quiney, Mol. Phys. 99, 1769 (2001). 10.1080/00268970110073907 (Pubitemid 35227833)
101. A. D. Boese, M. Oren, O. Atasoylu, J. M.L. Martin, M. Kllay, and J. Gauss, J. Chem. Phys. 120, 4129 (2004). 10.1063/1.1638736
102. J. Wilke and H. F. Schaefer, GRENDEL++(General energy derivatives for electron structure) is a C++code for the computation of high-order energy derivatives from finite difference formulae for use in anharmonic vibrational analysis. http://www.ccc.uga.edu/jjwilke/grendel.htm.
103. A. L. L. East, C. S. Johnson, and W. D. Allen, J. Chem. Phys. 98, 1299 (1993). 10.1063/1.464298
104. H. H. Nielsen, Rev. Mod. Phys. 23, 90 (1951). 10.1103/RevModPhys.23.90
105. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by K. N. Rao and C. W. Mathews (Academic, New York, 1972) p. 115.
106. J. K.G. Watson, in Vibrational Spectra and Structure, Vol. 6, edited by J. R. Durig (Elsevier, Amsterdam, 1972), Vol. 6 p. 1.
107. D. Papouek and M. R. Aliev, Molecular Vibrational-Rotation Spectra (Elsevier, Amsterdam, 1982).
108. D. A. Clabo, W. D. Allen, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer, Chem. Phys. 123, 187 (1988). 10.1016/0301-0104(88)87271-9
109. W. D. Allen, Y. Yamaguchi, A. G. Csszr, D. A. Clabo, R. B. Remington, and H. F. Schaefer, Chem. Phys. 145, 427 (1990). 10.1016/0301-0104(90)87051-C
110. K. Aarset, A. G. Csszr, E. L. Sibert, W. D. Allen, H. F. Schaefer, W. Klopper, and J. Noga, J. Chem. Phys. 112, 4053 (2000). 10.1063/1.481596
111. INTDER2005 is a general program developed by Wesley D. Allen and co-workers which performs various vibrational analyses and higher-order nonlinear transformations among force field representations.
112. W. D. Allen and A. G. Csszr, J. Chem. Phys. 98, 2983 (1993). 10.10631/1.464127
113. W. D. Allen, A. G. Csszr, V. Szalay, and I. M. Mills, Mol. Phys. 89, 1213 (1996). doi:10.1080/00268979609482536
114. K. Sarka and J. Demaison, in Computational Molecular Spectroscopy, edited by P. Jensen and P. R. Bunker (Wiley, Chichester, 2000) p. 255.
115. A. C. Simmonett, F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 127, 014306 (2007). 10.1063/1.2747241 (Pubitemid 47245127)
116. ANHARM is a fortran program written for VPT2 analysis by Y. Yamaguchi and H. F. Schaefer, Center for Computational Quantum Chemistry, University of Georgia, Athens, GA, 30602, USA.
117. T. J. Lee and P. R. Taylor, Int. J. Quantum Chem. 23, 199 (1989).
118. A. Karton, S. Parthiban, and J. M. L. Martin, J. Phys. Chem. A 113, 4802 (2009). 10.1021/jp8087435
119. T. J. Lee, A. P. Rendell, and P. R. Taylor, J. Chem. Phys. 93, 6636 (1990 b) 10.1063/1.458931
120. T. J. Lee, A. P. Rendell, and P. R. Taylor, Theor. Chem. Acc. 83, 165 (1992). 10.1007/BF01113249
121. B. J. Persson, P. R. Taylor, and T. J. Lee, J. Chem. Phys. 107, 5051 (1997). 10.1063/1.474868
122. T. J. Lee and J. E. Rice, J. Chem. Phys. 94, 1215 (1991). 10.1063/1.460029
123. T. J. Lee and C. E. Dateo, Chem. Phys. Lett. 345, 295 (2001). 10.1016/S0009-2614(01)00866-1 (Pubitemid 33628456)