Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene

Journal of Chemical Physics

Volumn 136, Issue 3, 2012, Pages

  Sand, Andrew M ^a   Schwerdtfeger, Christine A ^a   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS-SET LIMITS; COUPLED CLUSTER WITH SINGLE AND DOUBLE EXCITATIONS; DIAZENES; ELECTRON-PAIR; ELECTRONIC ENERGIES; LOWER COST; MULTI REFERENCE; MULTIREFERENCE METHODS; NATURAL ORBITALS; OPTIMIZED STRUCTURES; PERTURBATION THEORY; REDUCED-DENSITY MATRIX; ROTATIONAL BARRIERS; SCHRDINGER EQUATIONS; TRANSITION STATE; WAVE FUNCTION METHOD;

ISOMERIZATION; ISOMERS; ROTATION;

PERTURBATION TECHNIQUES;

DIAZENE; IMIDE;

ALGORITHM; ARTICLE; CHEMISTRY; ELECTRON; ENERGY TRANSFER; QUANTUM THEORY; ROTATION; STEREOISOMERISM;

ALGORITHMS; ELECTRONS; ENERGY TRANSFER; IMIDES; QUANTUM THEORY; ROTATION; STEREOISOMERISM;

EID: 84856484945     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3675683     Document Type: Article

References (78)

1. A. J. Coleman, Rev. Mod. Phys. 35, 668 (1963). 10.1103/RevModPhys.35.668
2. C. Garrod and J. Percus, J. Math. Phys. 5, 1756 (1964). 10.1063/1.1704098
3. J. E. Harriman, Phys. Rev. A 17, 1257 (1978). 10.1103/PhysRevA.17.1257
4. R. M. Erdahl, Int. J. Quantum Chem. 13, 697 (1978). 10.1002/qua.560130603
5. F. Colmenero, C. Perez del Valle, and C. Valdemoro, Phys. Rev. A 47, 971 (1993). 10.1103/PhysRevA.47.971
6. F. Colmenero and C. Valdemoro, Phys. Rev. A 47, 979 (1993). 10.1103/PhysRevA.47.979
7. F. Colmenero and C. Valdemoro, Int. J. Quantum Chem. 51, 369 (1994). 10.1002/qua.560510605
8. H. Nakatsuji and K. Yasuda, Phys. Rev. Lett. 76, 1039 (1996). 10.1103/PhysRevLett.76.1039
9. K. Yasuda and H. Nakatsuji, Phys. Rev. A 56, 2648 (1997). 10.1103/PhysRevA.56.2648
10. D. A. Mazziotti, Phys. Rev. A 57, 4219 (1998). 10.1103/PhysRevA.57.4219
11. D. A. Mazziotti, J. Chem. Phys. 116, 1239 (2002). 10.1063/1.1430257 (Pubitemid 34129982)
12. D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006). 10.1103/PhysRevLett. 97.143002 (Pubitemid 44522671)
13. D. A. Mazziotti, Phys. Rev. A 75, 022505 (2007). 10.1103/PhysRevA.75. 022505
14. D. A. Mazziotti, J. Chem. Phys. 126, 184101 (2007). 10.1063/1.2723115 (Pubitemid 46743601)
15. D. A. Mazziotti, Phys. Rev. A 76, 052502 (2007). 10.1103/PhysRevA.76. 052502 (Pubitemid 350085079)
16. J. J. Foley IV, A. E. Rothman, and D. A. Mazziotti, J. Chem. Phys. 134, 034111 (2011). 10.1063/1.3526298
17. C. Valdemoro, L. M. Tel, D. R. Alcoba, and E. Perez-Romero, Theor. Chem. Acc. 118, 503509 (2007). 10.1007/s00214-007-0337-z
18. C. Valdemoro, L. M. Tel, E. Perez-Romero, and D. R. Alcoba, Int. J. Quantum Chem. 108, 1090 (2008). 10.1002/qua.21576 (Pubitemid 351378791)
19. C. Valdemoro, D. R. Alcoba, L. M. Tel, and E. Perez-Romero, Int. J. Quantum Chem. 109, 2622 (2009). 10.1002/qua.22042
20. D. A. Mazziotti and R. M. Erdahl, Phys. Rev. A 63, 042113 (2001). 10.1103/PhysRevA.63.042113 (Pubitemid 33722204)
21. D. A. Mazziotti, Phys. Rev. A 65, 062511 (2002). 10.1103/PhysRevA.65. 062511
22. D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004). 10.1103/PhysRevLett. 93.213001 (Pubitemid 40011376)
23. D. A. Mazziotti, J. Chem. Phys. 121, 10957 (2004). 10.1063/1.1810134 (Pubitemid 40020633)
24. D. A. Mazziotti, Phys. Rev. A 74, 032501 (2006). 10.1103/PhysRevA.74. 032501 (Pubitemid 44330449)
25. D. A. Mazziotti, Acc. Chem. Res. 39, 207 (2006). 10.1021/ar050029d
26. D. A. Mazziotti, Math. Model. Numer. Anal. 41, 249 (2007). 10.1051/m2an:2007021
27. L. Greenman and D. A. Mazziotti, J. Chem. Phys. 133, 164110 (2010). 10.1063/1.3501250
28. M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, and K. Fujisawa, J. Chem. Phys. 114, 8282 (2001). 10.1063/1.1360199 (Pubitemid 32512374)
29. Z. Zhao, B. J. Braams, H. Fukuda, M. L. Overton, and J. K. Percus, J. Chem. Phys. 120, 2095 (2004). 10.1063/1.1636721
30. M. Fukuda, B. J. Braams, M. Nakata, M. L. Overton, J. K. Percus, M. Yamashita, and Z. Zhao, Math. Program. Ser. B 109, 553 (2007). 10.1007/s10107-006-0027-y (Pubitemid 46197867)
31. E. Cances, G. Stoltz, and M. Lewin, J. Chem. Phys. 125, 064101 (2006). 10.1063/1.2222358
32. B. Verstichel, H. van Aggelen, D. V. Neck, P. W. Ayers, and P. Bultink, Phys. Rev. A 80, 032508 (2009). 10.1103/PhysRevA.80.032508
33. F. Weinhold and E. B. Wilson Jr., J. Chem Phys. 47, 2298 (1967). 10.1063/1.1703311
34. F. Weinhold and E. B. Wilson Jr., J. Chem Phys. 47, 2298 (1967). 10.1063/1.1703311
35. C. Kollmar, J. Chem. Phys. 125, 084108 (2006). 10.1063/1.2336210 (Pubitemid 44320042)
36. A. E. DePrince III and D. A. Mazziotti, Phys. Rev. A 76, 042501 (2007). 10.1103/PhysRevA.76.042501 (Pubitemid 47531654)
37. A. E. DePrince III, E. Kamarchik, and D. A. Mazziotti, J. Chem. Phys. 128, 234103 (2008). 10.1063/1.2937454
38. A. E. DePrince III and D. A. Mazziotti, J. Phys. Chem. B 112, 16158 (2008). 10.1021/jp805752f
39. A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 130, 164109 (2009). 10.1063/1.3116789
40. A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 132, 034110 (2010). 10.1063/1.3283052
41. A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 133, 034112 (2010). 10.1063/1.3458641
42. D. A. Mazziotti, Chem. Phys. Let. 289, 419 (1998). 10.1016/S0009-2614(98) 00470-9
43. D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008). 10.1103/PhysRevLett.101.253002
44. D. A. Mazziotti, Phys. Rev. A 81, 062515 (2010). 10.1103/PhysRevA.81. 062515
45. C. A. Schwerdtfeger, E. A. DePrince, and D. A. Mazziotti, J. Chem. Phys. 134, 174102 (2011). 10.1063/1.3585568
46. M. Piris, in Reduced-Density-Matrix Mechanics with Application to Many-electron Atoms and Molecules, Advances in Chemical Physics, Vol. 134, edited by, D. A. Mazziotti, (Wiley, New York, 2007), p. 387.
47. M. Piris, Int. J. Quantum Chem. 106, 1093 (2006). 10.1002/qua.20858
48. M. Piris, J. M. Matxain, X. Lopez, and J. M. Ugalde, J. Chem. Phys. 133, 111101 (2010). 10.1063/1.3481578
49. M. Piris, X. Lopez, F. Ruiprez, J. M. Matxain, and J. M. Ugalde, J. Chem. Phys. 134, 164102 (2011). 10.1063/1.3582792
50. X. Lopez, F. Ruiprez, M. Piris, J. M. Matxain, and J. M. Ugalde, Chem. Phys. Chem. 12, 1061 (2011). 10.1002/cphc.201100136
51. X. Lopez, M. Piris, J. M. Matxain, F. Ruiprez, and J. M. Ugalde, Chem. Phys. Chem. 12, 1673 (2011). 10.1002/cphc.201100190
52. P. Mach, J. Mik, J. Urban, and I. Huba, Mol. Phys. 94, 173 (1998). 10.1080/00268979809482305
53. R. K. Chaudhuri, K. F. Freed, S. Chattopadhyay, and U. S. Mahapatra, J. Chem. Phys. 128, 144304 (2008). 10.1063/1.2837662 (Pubitemid 351537161)
54. U. S. Mahapatra and S. Chattopadhyay, J. Chem. Phys. 134, 044113 (2011). 10.1063/1.3523573
55. C. Angeli, R. Cimiraglia, and H. Hofmann, Chem. Phys. Lett. 276, 276 (1996). 10.1016/0009-2614(96)00756-7
56. H. J. A. Jensen, P. Jrgensen, and T. Helkeger, J. Am. Chem. Soc. 109, 2895 (1987). 10.1021/ja00244a007
57. M. Biczysko, L. A. Poveda, and A. J. C. Varandas, Chem. Phys. Lett. 424, 46 (2006). 10.1016/j.cplett.2006.04.073 (Pubitemid 43776267)
58. D. Hwang and M. Mebel, J. Phys. Chem. A 107, 2865 (2003). 10.1021/jp0270349
59. N. W. Winter and R. M. Pitzer, J. Chem. Phys. 62, 1269 (1975). 10.1063/1.430641
60. C. A. Parsons and C. E. Dykstra, J. Chem. Phys. 71, 3025 (1979). 10.1063/1.438708
61. J. Andzelm, C. Sosa, and R. A. Eades, J. Phys. Chem 97, 4664 (1993). 10.1021/j100120a018
62. B. A. Smith, J. Phys. Chem. 97, 10513 (1993). 10.1021/j100143a001
63. M. L. McKee, J. Phys. Chem. 97, 13608 (1993). 10.1021/j100153a030
64. Two-Electron Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules, Advances in Chemical Physics, Vol. 134, edited by, D. A. Mazziotti, (Wiley, New York, 2007).
65. P. Piecuch, S. A. Kucharski, K. Kowalski, and M. Musial, Comput. Phys. Commun. 149, 71 (2002). 10.1016/S0010-4655(02)00598-2 (Pubitemid 35214501)
66. M. Wloch, J. R. Gour, K. Kowalski, and P. Piecuch, J. Chem. Phys. 122, 214107 (2005). 10.1063/1.1924596 (Pubitemid 40890500)
67. G. D. Purvis, R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
68. P. Piecuch and M. Wloch, J. Chem. Phys. 123, 224105 (2005). 10.1063/1.2137318 (Pubitemid 41816305)
69. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montomery, J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112
70. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
71. R. A. Kendall, T. H. Dunning Jr. and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
72. A. K. Wilson and T. H. Dunning Jr., J. Chem. Phys. 106, 8718 (1997). 10.1063/1.473932
73. W. Klopper, T. Helgaker, Theor. Chem. Acc. 99, 265 (1998). 10.1007/s002140050335 (Pubitemid 128114057)
74. D. A. Mazziotti, J. Chem. Phys. 111, 12635 (2007). 10.1021/jp076097u
75. E. F. Valeev, W. D. Allen, R. Hernandez, C. D. Scherrill, and H. F. Schaefer III, J. Chem. Phys. 118, 8594 (1994). 10.1063/1.1566744
76. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998). 10.1016/S0009-2614(98)00111-0
77. J. Damaison, F. Hegelund, and H. Burger, J. Mol. Struct. 413, 447 (1997). 10.1016/S0022-2860(97)00019-7 (Pubitemid 27503031)
78. C. A. Schwerdtfeger and D. A. Mazziotti, J. Chem. Phys. A 115, 12011 (2011). 10.1021/jp2057805