Theoretical prediction of new dipole-bound singlet states for anions of interstellar interest

Journal of Chemical Physics

Volumn 134, Issue 15, 2011, Pages

  Fortenberry, Ryan C ^a   Crawford, T Daniel ^a  

^a VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLOSED-SHELL ANION; COUPLED-CLUSTER THEORY; ELECTRON BINDING ENERGY; EXCITATION WAVELENGTH; EXPERIMENTAL DATA; INTERSTELLAR MEDIUMS; NEUTRAL RADICAL; SINGLET STATE; THEORETICAL PREDICTION;

BINDING ENERGY; ELECTRIC DIPOLE MOMENTS; FORECASTING; IONS; NUCLEAR ENERGY; NUMERICAL METHODS; POTENTIAL ENERGY; SILICON NITRIDE;

EXCITED STATES;

EID: 79955462697     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3576053     Document Type: Article

References (87)

1. P. J. Sarre, Mon. Not. R. Astron. Soc. 313, L14 (2000). 10.1046/j.1365-8711.2000.03388.x
2. J. Simons, J. Phys. Chem. A. 112, 6401 (2008). 10.1021/jp711490b
3. E. Fermi and E. Teller, Phys. Rev. 72, 399 (1947). 10.1103/PhysRev.72.399
4. M. H. Mittleman and V. P. Myerscough, Phys. Lett. 23, 545 (1966). 10.1016/0031-9163(66)90400-8
5. J. E. Turner and K. Fox, Phys. Lett. 23, 547 (1966). 10.1016/0031- 9163(66)90401-X
6. C. A. Coulson and M. Walmsley, Proc. Phys. Soc. 91, 31 (1967). 10.1088/0370-1328/91/1/307
7. O. H. Crawford and A. Dalgarno, Chem. Phys. Lett. 1, 23 (1967). 10.1016/0009-2614(79)80006-8
8. K. D. Jordan and W. Luken, J. Chem. Phys. 64, 2760 (1976). 10.1063/1.432599
9. J. E. Turner, Am. J. Phys. 45, 758 (1977). 10.1119/1.10767
10. O. H. Crawford and W. R. Garrett, J. Chem. Phys. 66, 4968 (1977). 10.1063/1.433797
11. M. Gutowski, P. Skurksi, A. I. Boldyrev, J. Simons, and K. D. Jordan, Phys. Rev. 54, 1906 (1996). 10.1103/PhysRevA.54.1906
12. F. Wang and K. D. Jordan, J. Chem. Phys. 116, 6961 (2002). 10.1063/1.1462577 (Pubitemid 34537079)
13. K. D. Jordan and F. Wang, Ann. Rev. Phys. Chem. 54, 367 (2003). 10.1146/annurev.physchem.54.011002.103851
14. G. Gutsev and A. Adamowicz, Chem. Phys. Lett. 235, 377 (1995). 10.1016/0009-2614(95)00119-O
15. K. R. Lykke, D. M. Neumark, T. Andersen, V. J. Trapa, and W. C. Lineberger, J. Chem. Phys. 87, 6842 (1987). 10.1063/1.453379
16. G. Gutsev and A. Adamowicz, Chem. Phys. Lett. 246, 245 (1995). 10.1016/0009-2614(95)01097-S
17. A. S. Mullin, K. K. Murray, C. P. Schulz, D. M. Szaflarski, and W. C. Lineberger, Chem. Phys. 166, 207 (1992). 10.1016/0301-0104(92)87019-6
18. A. S. Mullin, K. K. Murray, C. P. Schulz, and W. C. Lineberger, J. Phys. Chem. 97, 10281 (1993). 10.1021/j100142a005
19. M. L. Heger, Lick Obs. Bull. 10, 141 (1922).
20. P. J. Sarre, J. Mol. Spectrosc. 238, 1 (2006). 10.1016/j.jms.2006.03.009
21. J. P. Maier, G. A.H. Walker, D. A. Bohlender, F. J. Mazzotti, R. Raghunandan, J. Fulara, I. Garkusha, and A. Nagy, Astrophys. J. 726, 41 (2011). 10.1088/0004-637X/726/1/41
22. L. M. Hobbs, D. G. York, T. P. Snow, T. Oka, J. A. Thorburn, M. Bishof, S. D. Friedman, B. J. McCall, B. Rachford, P. Sonnentrucker, and D. E. Welty, Astrophys. J. 620, 1256 (2008). 10.1086/587930
23. M. A. Cordiner and P. J. Sarre, Astron. Astrophys. 472, 537 (2007). 10.1051/0004-6361:20077358 (Pubitemid 47402486)
24. H. Linnartz, N. Wehres, G. A. H. Walker, D. A. Bohlender, A. G. G. M. Teilens, T. Motylewski, and J. P. Maier, Astron. Astrophys. 511, L3 (2010). 10.1051/0004-6361/201014019
25. B. T. Soifer, R. C. Puetter, R. W. Russell, S. P. Willner, P. M. Harvery, and F. C. Gillett, Astrophys. J. 232, L53 (1979). 10.1086/183035
26. C. J. Bennett, B. Jones, E. Knox, J. Perry, Y. S. Kim, and R. I. Kaiser, Astrophys. J. 723, 641 (2010). 10.1088/0004-637X/723/1/641
27. M. C. McCarthy, C. A. Gottlieb, H. Gupta, and P. Thaddeus, Astrophys. J. 652, L141 (2006). 10.1086/510238
28. F. Gthe, M. Tulej, M. V. Pachkov, and J. P. Maier, Astrophys. J. 555, 466 (2001). 10.1086/321465
29. B. J. McCall, T. Oka, J. Thorburn, L. M. Hobbs, and G. D. York, Astrophys. J. 567, L145 (2002). 10.1086/340111
30. R. W. Wetmore, H. F. Schaefer III, P. C. Hiberty, and J. I. Brauman, J. Am. Chem. Soc. 102, 5470 (1980). 10.1021/ja00537a007
31. C. Lonard, H. Griti, and G. Chambaud, J. Chem. Phys. 133, 124318 (2010). 10.1063/1.3483463
32. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 95, 2623 (1991). 10.1063/1.460915
33. J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Lett. 200, 1 (1992). 10.1016/0009-2614(92)87036-O
34. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer III, J. Chem. Phys. 87, 5361 (1987). 10.1063/1.453655
35. 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
36. P. Skurski, M. Gutowski, and J. Simons, Int. J. Quantum Chem. 80, 1024 (2000). 10.1002/1097-461X(2000)80:4/51024::AID-QUA513.0.CO;2-P
37. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
38. K. A. Peterson and T. H. Dunning, J. Chem. Phys. 102, 2032 (1995). 10.1063/1.468725
39. Electron binding energies are computed by taking the energy difference between the optimized structures of both the neutral (the radical, in this case) and anion at same level of theory with the same basis set.
40. T. H. Dunning, K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001). 10.1063/1.1367373 (Pubitemid 32535594)
41. J. Simons and W. D. Smith, J. Chem. Phys. 58, 4899 (1973). 10.1063/1.1679074
42. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993). 10.1063/1.464746
43. H. J. Monkhorst, Int. J. Quantum Chem., Symp. 11, 421 (1977). 10.1002/qua.560120850
44. D. Mukherjee and P. K. Mukherjee, Chem. Phys. 39, 325 (1979). 10.1016/0301-0104(79)80153-6
45. H. Koch, O. Christiansen, P. Jrgensen, A. M.S. de Mers, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997). 10.1063/1.473322
46. O. Christiansen, H. Koch, and P. Jrgensen, J. Chem. Phys. 103, 7429 (1995). 10.1063/1.470315
47. K. Hald, P. Jrgensen, O. Christiansen, and H. Koch, J. Chem. Phys. 116, 5963 (2002). 10.1063/1.1457431 (Pubitemid 34495296)
48. T. J. Mach, R. A. King, and T. D. Crawford, J. Phys. Chem. A. 114, 8852 (2010). 10.1021/jp102292x
49. R. C. Fortenberry, R. A. King, J. F. Stanton, and T. D. Crawford, J. Chem. Phys. 132, 144303 (2010). 10.1063/1.3376073
50. R. C. Fortenberry, B. J. Mintz, A. I. Krylov, and T. D. Crawford (unpublished).
51. T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, J. P. Kenny, E. T. Seidl, and W. D. Allen, J. Comput. Chem. 28, 1610 (2007). 10.1002/jcc.20573 (Pubitemid 46853799)
52. J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994). 10.1063/1.468022
53. CFOUR, a quantum chemical program package written by J. F. Stanton, J. Gauss, M. E. Harding, P. G. Szalay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Juslius, K. Klein, W. J. Lauderdale, D. A. Matthews, T. Metzroth, D. P. ONeill, D. R. Price, E. Prochnow, K. Ruud, F. Schiffmann, S. Stopkowicz, A. Tajti, J. VJ. Vzquezzquez, F. Wang, J. D. Watts and the integral packages molecule (J. Almlf and P. R. Taylor), props (P. R. Taylor), abacus (T. Helgaker, H. J. Aa. Jensen, P. Jrgensen, and J. Olsen), and ecp routines by A. V. Mitin and C. van Wllen. See http://www.cfour.de for the current version.
54. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Pittsburg, PA, 2003.
55. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
56. C. Lee, W. T. Yang, and R. G. Parr, Phys. Rev. B. 37, 785 (1988). 10.1103/PhysRevB.37.785
57. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994). 10.1021/j100096a001
58. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
59. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
60. H. Ozeki, T. Hirao, S. Saito, and S. Yamamoto, Astrophys. J. 617, 680 (2004). 10.1086/425229 (Pubitemid 40076639)
61. E. S. Huyser, D. Feller, W. T. Borden, and E. R. Davidson, J. Am. Chem. Soc. 104, 2956 (1982). 10.1021/ja00375a002
62. T. I. Yacovitch, E. Garand, and D. M. Neumark, J. Chem. Phys. 130, 244309 (2009). 10.1063/1.3157208
63. P. Botschwina, M. Horn, J. Flgge, and S. Seeger, J. Chem. Soc., Faraday Trans. 89, 2219 (1993). 10.1039/ft9938902219
64. T. A. Yen, E. Garand, A. T. Shreve, and D. N. Neumark, J. Phys. Chem. A. 114, 3215 (2010). 10.1021/jp9093996
65. R. Thomson and F. W. Dalby, Can. J. Phys. 46, 2815 (1968). 10.1139/p68-652
66. S. E. Bradforth, E. H. Kim, D. W. Arnold, and D. N. Neumark, J. Chem. Phys. 98, 800 (1993). 10.1063/1.464244
67. I. S.K. Kerkines and A. Mavridis, J. Chem. Phys. 123, 124301 (2005). 10.1063/1.2035591 (Pubitemid 41407774)
68. G. Meloni, S. M. Sheehan, M. J. Ferguson, and D. M. Neumark, J. Phys. Chem. A. 108, 9750 (2004). 10.1021/jp047910d
69. Y. Yamaguchi, J. C. Rienstra-Kiracofe, J. C. Stephens, and H. F. Schaefer III, Chem. Phys. Lett. 291, 509 (1998). 10.1016/S0009-2614(98)00603-4
70. B. Shfer-Bung, B. Engels, T. R. Taylor, D. M. Neumark, P. Botschwina, and M. Peri, J. Chem. Phys. 115, 1777 (2001). 10.1063/1.1378041 (Pubitemid 32715525)
71. S. Moran, H. B. Ellis, Jr., D. J. DeFrees, and C. B. Ellison, J. Am. Chem. Soc. 109, 5996 (1987). 10.1021/ja00254a018
72. T. J. Lee and G. E. Scuseria; in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by, S. R. Langhoff, (Kluwer Academic Publishers, Dordrecht, 1995), pp. 47-108.
73. R. D. Mead, K. R. Lykke, and W. C. Lineberger, J. Chem. Phys. 81, 4883 (1984). 10.1063/1.447515
74. 1 irreps.
75. A. Dreuw, J. L. Weisman, and M. Head-Gordon, J. Chem. Phys. 119, 2943 (2003). 10.1063/1.1590951
76. R. W. Wilson, A. A. Penzias, K. B. Jefferts, M. Kutner, and P. Thaddeus, Astrophys. J. 167, L97 (1971). 10.1086/180769
77. P. Thaddeus, S. E. Cummins, and R. A. Linke, Astrophys. J. 283, L45 (1984). 10.1086/184330
78. B. E. Turner, Astrophys. J. 388, L35 (1992). 10.1086/186324
79. M. Gulin, S. Muller, J. Cernicharo, M. C. McCarthy, and P. Thaddeus, Astron. Astrophys. 426, L49 (2004). 10.1051/0004-6361:200400074
80. M. C. McCarthy and P. Thaddeus, Chem. Soc. Rev. 30, 177 (2001). 10.1039/b006648f (Pubitemid 33280786)
81. A. McKellar, Publ. Astron. Soc. Pac. 52, 187 (1940). 10.1086/125159
82. M. Agndez, J. Cernicharo, M. Gulin, C. Kahane, E. Roueff, J. Klos, F. J. Aoiz, F. Lique, N. Marcelino, J. R. Goicoechea, M. GonzlezGarcia, C. A. Gottlieb, M. C. McCarthy, and P. Thaddeus, Astron. Astrophys. 517, L2 (2010). 10.1051/0004-6361/201015186
83. J. Kalcher, Phys. Chem. Chem. Phys. 4, 3311 (2002). 10.1039/b201498j
84. M. Gulin and P. Thaddeus, Astrophys. J. 212, L81 (1977). 10.1086/182380
85. P. Thaddeus, C. A. Gottlieb, H. Gupta, S. Brnken, M. C. McCarthy, M. Agndez, M. Gulin, and J. Cernicharo, Astrophys. J. 677, 1132 (2008). 10.1086/528947
86. R. Tarroni, P. Palmieri, and P. Rosmus, Int. J. Quantum Chem. 60, 467 (1996). 10.1002/(SICI)1097-461X(1996)60:1467::AID-QUA453.0.CO;2-6
87. J. Wang, Y.-H. Ding, G.-B. Wu, and C.-C. Sun, J. Comput. Chem. 27, 363 (2006). 10.1002/jcc.20352 (Pubitemid 43221055)