Additional diffuse functions in basis sets for dipole-bound excited states of anions

详细信息    查看全文

• 作者：W. James Morgan (1)
  Ryan C. Fortenberry (1)
  
  1. Department of Chemistry ; Georgia Southern University ; PO Box 8064 ; Statesboro ; GA ; 30460 ; USA
  
• 关键词：Basis sets ; Excited states ; Anions ; Electronic spectroscopy ; Coupled cluster theory
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2015
• 出版时间：April 2015
• 年：2015
• 卷：134
• 期：4
• 全文大小：975 KB
• 参考文献：1. Coulson, CA, Walmsley, M (1967) Proc Phys Soc 91: pp. 31 CrossRef
  2. Crawford, OH, Dalgarno, A (1967) Chem Phys Lett 1: pp. 23 CrossRef
  3. Jordan, KD, Luken, W (1976) J Chem Phys 64: pp. 2760 CrossRef
  4. Turner, JE (1977) Am J Phys 45: pp. 758 CrossRef
  5. Crawford, OH, Garrett, WR (1977) J Chem Phys 66: pp. 4968 CrossRef
  6. Gutsev, G, Adamowicz, A (1995) Chem Phys Lett 246: pp. 245 CrossRef
  7. Gutsev, G, Adamowicz, A (1995) Chem Phys Lett 235: pp. 377 CrossRef
  8. Gutowski, M, Skurksi, P, Boldyrev, AI, Simons, J, Jordan, KD (1996) Phys Rev 54: pp. 1906 CrossRef
  9. Desfran莽ois, C, Abdoul-Carime, H, Schermann, JP (1996) Int J Mod Phys B 12: pp. 1339 CrossRef
  10. Wang, F, Jordan, KD (2002) J Chem Phys 116: pp. 6973 CrossRef
  11. Jordan, KD, Wang, F (2003) Annu Rev Phys Chem 54: pp. 367 CrossRef
  12. Simons, J (2008) J Phys Chem A 112: pp. 6401 CrossRef
  13. Fermi, E, Teller, E (1947) Phys Rev 72: pp. 399 CrossRef
  14. Compton, RN, Carman, HS, Desfran莽ois, C, Hendricks, J, Lyapustina, SA, Bowen, KH (1996) J Chem Phys 105: pp. 3472 CrossRef
  15. Desfran莽ois, C, P茅riquet, V, Lyapustina, SA, Lippa, TP, Robinson, DW, Bowen, KH, Nonaka, H, Compton, RN (1999) J Chem Phys 111: pp. 4569 CrossRef
  16. Simons, J (2011) Annu Rev Phys Chem 62: pp. 107 CrossRef
  17. Jordan, KD, Barrow, PD (1987) Chem Rev 87: pp. 557 CrossRef
  18. Tulej, M, Kirkwood, DA, Pachkov, M, Maier, JP (1998) Astrophys J 506: pp. L69 CrossRef
  19. Grutter, M, Wyss, M, Maier, JP (1999) J Chem Phys 110: pp. 1492 CrossRef
  20. Sarre, PJ (2000) Mon Not R Astron Soc 313: pp. L14 CrossRef
  21. Pino, T, Tulej, M, G眉the, F, Pachkov, M, Maier, JP (2002) J Chem Phys 116: pp. 6126 CrossRef
  22. Diken, EG, Hammer, NI, Johnson, MA (2004) J Chem Phys 120: pp. 9899 CrossRef
  23. Hammer, NI, Roscioli, JR, Johnson, MA (2005) J Phys Chem A 109: pp. 7896 CrossRef
  24. Xu, SJ, Zheng, WJ, Radisic, D, Bowen, KH (2005) J Chem Phys 122: pp. 091103 CrossRef
  25. Ag煤ndez, M, Cernicharo, J, Gu茅lin, M, Gerin, M, McCarthy, MC, Thaddeus, P (2008) Astron Astrophys 478: pp. L19 CrossRef
  26. Ard, S, Garrett, WR, Compton, RN, Adamowicz, L, Stepanian, SG (2009) Chem Phys Lett 473: pp. 223 CrossRef
  27. Vysotskiy, VP, Cederbaum, LS, Sommerfeld, T, Voora, VK, Jordan, KD (2012) J Chem Theory Comput 8: pp. 893 CrossRef
  28. Sommerfeld, T, Dreux, KM (2012) J Chem Phys 137: pp. 244302 CrossRef
  29. Smith, BH, Buonaugurio, A, Chen, J, Collins, E, Bowen, KH, Compton, RN, Sommerfeld, T (2013) J Chem Phys 138: pp. 234304 CrossRef
  30. Fortenberry RC (2014) In: Cami J, Cox NLJ (ed) IAU Symposium 297: the diffuse interstellar bands. Cambridge University Press, Cambridge
  31. Wetmore, RW, Schaefer, HF, Hiberty, PC, Brauman, JI (1980) J Am Chem Soc 102: pp. 5470 CrossRef
  32. Lykke, KR, Neumark, DM, Andersen, T, Trapa, VJ, Lineberger, WC (1987) J Chem Phys 87: pp. 6842 CrossRef
  33. Mullin, AS, Murray, KK, Schulz, CP, Szaflarski, DM, Lineberger, WC (1992) Chem Phys 166: pp. 207 CrossRef
  34. Mullin, AS, Murray, KK, Schulz, CP, Lineberger, WC (1993) J Phys Chem 97: pp. 10281 CrossRef
  35. Cordiner, MA, Sarre, PJ (2007) Astron Astrophys 472: pp. 537 CrossRef
  36. Chomicz, L, Rak, J, Paneth, P, Sevilla, M, Ko, YJ, Wang, H, Bowen, KH (2011) J Chem Phys 135: pp. 114301 CrossRef
  37. Fortenberry, RC, Crawford, TD (2011) J Chem Phys 134: pp. 154304 CrossRef
  38. Fortenberry, RC, Crawford, TD (2011) J Phys Chem A 115: pp. 8119 CrossRef
  39. Fortenberry, RC (2013) Mol Phys 111: pp. 3265 CrossRef
  40. Fortenberry, RC, Morgan, WJ, Enyard, JD (2014) J Phys Chem A 118: pp. 10763 CrossRef
  41. Stanton, JF, Bartlett, RJ (1993) J Chem Phys 98: pp. 7029 CrossRef
  42. Crawford, TD, Schaefer, HF In: Lipkowitz, KB, Boyd, DB eds. (2000) Reviews computational chemistry. Wiley, New York, pp. 33-136 CrossRef
  43. Shavitt, I, Bartlett, RJ (2009) Many-body methods in chemistry and physics: MBPT and coupled-cluster theory. Cambridge University Press, Cambridge CrossRef
  44. Peterson, KA, Dunning, TH (1995) J Chem Phys 102: pp. 2032 CrossRef
  45. Kendall, RA, Dunning, TH, Harrison, RJ (1992) J Chem Phys 96: pp. 6796 CrossRef
  46. Dunning, TH (1989) J Chem Phys 90: pp. 1007 CrossRef
  47. Skurski, P, Gutowski, M, Simons, J (2000) Int J Quantum Chem 80: pp. 1024 CrossRef
  48. Mach, TJ, King, RA, Crawford, TD (2010) J Phys Chem A 114: pp. 8852 CrossRef
  49. Yen, TA, Garand, E, Shreve, AT, Neumark, DN (2010) J Phys Chem A 114: pp. 3215 CrossRef
  50. Fortenberry, RC, Huang, X, Francisco, JS, Crawford, TD, Lee, TJ (2011) J Chem Phys 135: pp. 134301 CrossRef
  51. Fortenberry, RC, Huang, X, Francisco, JS, Crawford, TD, Lee, TJ (2011) J Chem Phys 135: pp. 214303 CrossRef
  52. Huang, X, Fortenberry, RC, Wang, Y, Francisco, JS, Crawford, TD, Bowman, JM, Lee, TJ (2013) J Phys Chem A 117: pp. 6932 CrossRef
  53. Raghavachari, K, Trucks, GW, Pople, JA, Head-Gordon, M (1989) Chem Phys Lett 157: pp. 479 CrossRef
  54. Scheiner, AC, Scuseria, GE, Rice, JE, Lee, TJ, Schaefer, HF (1987) J Chem Phys 87: pp. 5361 CrossRef
  55. Gauss, J, Stanton, JF, Bartlett, RJ (1991) J Chem Phys 95: pp. 2623 CrossRef
  56. Watts, JD, Gauss, J, Bartlett, RJ (1992) Chem Phys Lett 200: pp. 1 CrossRef
  57. Fortenberry, RC, King, RA, Stanton, JF, Crawford, TD (2010) J Chem Phys 132: pp. 144303 CrossRef
  58. Fortenberry, RC, Crawford, TD (2011) Annu Rep Comput Chem 7: pp. 195 CrossRef
  59. Turney, JM, Simmonett, AC, Parrish, RM, Hohenstein, EG, Evangelista, FA, Fermann, JT, Mintz, BJ, Burns, LA, Wilke, JJ, Abrams, ML, Russ, NJ, Leininger, ML, Janssen, CL, Seidl, ET, Allen, WD, Schaefer, HF, King, RA, Valeev, EF, Sherrill, CD, Crawford, TD (2012) Wiley Interdiscip Rev Comput Mol Sci 2: pp. 556 CrossRef
  60. Stanton, JF, Gauss, J (1994) J Chem Phys 101: pp. 8938 CrossRef
  61. 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. Jus茅lius, K. Klein, W.J. Lauderdale, D.A. Matthews, T. Metzroth, D.P. O鈥橬eill, D.R. Price, E. Prochnow, K. Ruud, F. Schiffmann, S. Stopkowicz, A. Tajti, J. V谩zquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Alml枚f and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. J酶rgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van W眉llen. For the current version, see http://www.cfour.de
  62. Schaftenaar, G, Noordik, JH (2000) J Comput Aided Mol Des 14: pp. 123 CrossRef
  63. Fortenberry, RC, Crawford, TD, Lee, TJ (2013) Astrophys J 762: pp. 121 CrossRef
  64. Fortenberry, RC, Huang, X, Yachmenev, A, Thiel, W, Lee, TJ (2013) Chem Phys Lett 574: pp. 1 CrossRef
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

The existence of dipole-bound excited states has largely been shown by previous computation through the use of the standard LCAO-MO creation with numerous and diffuse atom-centered functions. Earlier work has suggested that the standard aug-cc-pVDZ basis set augmented with a small set of diffuse Rydberg-like orbitals is sufficient for the computation of dipole-bound ground states in anions. In this work, we explore the addition of four, even-tempered s-type functions augmenting the aug-cc-pVDZ set for the computation of dipole-bound excited states. It is shown herein that the inclusion of these orbitals is more cost-effective and internally accurate than atom-centered functions. Both vertical and adiabatic excitation energies are negligibly affected by the centering location of these additional diffuse functions. However, the excited state harmonic vibrational frequencies can be influenced by the placement of these additional diffuse functions, especially for the lowest energy modes.