Theoretical study of the spectroscopically relevant parameters for the detection of HNP q and HPN q (q = 0, +1, -1) in the gas phase

Journal of Chemical Physics

Volumn 136, Issue 24, 2012, Pages

  Hochlaf, Majdi ^a   Linguerri, Roberto ^a   Dalal, Shakeel S ^b,c   Francisco, Joseph S ^b  

^a Université Paris Est Créteil   (France)

^b PURDUE UNIVERSITY   (United States)

^c UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; ADIABATIC ELECTRON AFFINITY; ADIABATIC IONIZATION ENERGIES; ANHARMONIC; BASIS SETS; BEST ESTIMATES; CCSD; COUPLED CLUSTERS; ELECTRON DETACHMENTS; ENERGY ISOMERS; EQUILIBRIUM GEOMETRIES; GASPHASE; HARMONIC VIBRATIONAL FREQUENCIES; INTRAMOLECULAR ISOMERIZATION; MULTIREFERENCE CONFIGURATION; RELATIVE ENERGIES; ROTATIONAL CONSTANTS; SCALAR-RELATIVISTIC EFFECTS; SECOND ORDER PERTURBATION THEORY; THEORETICAL STUDY; VERTICAL DETACHMENT ENERGIES;

ELECTRON AFFINITY; ELECTRONIC STRUCTURE; EQUILIBRIUM CONSTANTS; ISOMERS; QUANTUM CHEMISTRY;

CALCULATIONS;

EID: 84863514021     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4730299     Document Type: Article

References (50)

1. B. E. Turner and J. Bally, Astrophys. J. 321, L75-L79 (1987). 10.1086/185009
2. L. M. Ziurys, Astrophys. J. 321, L81-L85 (1987). 10.1086/185010
3. B. E. Turner, T. Tsuji, J. Bally, M. Guelin, and J. Cernicharo, Astrophys. J. 365, 569-585 (1990). 10.1086/169511
4. R. P. A. Bettens, H. H. Lee, and E. Herbst, Astrophys. J. 443, 664-674 (1995). 10.1086/175558
5. P. Molaro, S. A. Levshakov, S. D'Odorico, B. Piercarlo, and M. Centurion, Astrophys. J. 549, 90 (2001). 10.1086/319072
6. K. M. Lanzetta, Lyman alpha absorption: The damped systems., in Encyclopedia of Astronomy and Astrophysics, edited by, P. Murdin, (Nature Publishing Group, Bristol, Philadelphia; Institute of Physics Pub., London, New York, 2001), Vol. II, pp. 1455-1457.
7. V. P. Kulkarni, S. M. Fall, and J. W. Truran, Astrophys. J. 484, L7-L10 (1997). 10.1086/310759
8. A. E. Kemeny, J. S. Francisco, D. A. Dixon, and D. Feller, J. Chem. Phys. 118, 8290 (2003). 10.1063/1.1565317
9. R. Glaser, C. J. Horan, and P. E. Haney, J. Phys. Chem. 97, 1835 (1993). 10.1021/j100111a020
10. S. Petrie, J. Phys. Chem. A 109, 6326 (2005). 10.1021/jp0507389
11. M. Esseffar, A. Luna, O. Mo, and M. Yanez, J. Phys. Chem. 97, 6607 (1993). 10.1021/j100127a009
12. R. J. Buenker, P. J. Bruna, and S. D. Peyerimhoff, Isr. J. Chem. 19, 309 (1980).
13. B. R. De, S. Bhattacharjee, and A. B. Sannigrahi, Int. J. Quant. Chem. 21, 665 (1982). 10.1002/qua.560210312
14. C. A. Deakyne, L. K. Norton, A. M. Abele, A. K. Ludden, and J. F. Liebman, Int. J. Mass Spectrom. 267, 324 (2007). 10.1016/j.ijms.2007.03.005
15. I. Alkorta, I. Rozas, and J. Elguero, Theor. Chem. Acc. 118, 533 (2007). 10.1007/s00214-007-0340-4
16. L. N. Heydorn, C. Y. Wong, R. Srivinas, and J. K. Terlouw, Int. J. Mass Spectrom. 225, 11 (2003). 10.1016/S1387-3806(02)01026-6
17. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
18. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993). 10.1063/1.465990
19. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 112, 3106 (2000). 10.1063/1.480886
20. 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
21. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985). 10.1016/0009-2614(85)80025-7
22. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985). 10.1063/1.448627
23. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988). 10.1063/1.455556
24. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988). 10.1016/0009-2614(88)87412-8
25. H.-J. Werner, T. B. Adler, and F. R. Manby, J. Chem. Phys. 126, 164102 (2007). 10.1063/1.2712434
26. T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007). 10.1063/1.2817618
27. K. A. Peterson, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 128, 084102 (2008). 10.1063/1.2831537
28. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
29. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
30. R. A. Kendall, T. H. Dunning Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
31. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 103, 4572 (1995). 10.1063/1.470645
32. K. A. Peterson and T. H. Dunning Jr., J. Chem. Phys. 117, 10548 (2002). 10.1063/1.1520138
33. T. H. Dunning Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001). 10.1063/1.1367373
34. K. E. Yousaf and K. A. Peterson, Chem. Phys. Lett. 476, 303 (2009). 10.1016/j.cplett.2009.06.003
35. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002). 10.1039/b204199p
36. C. Hättig, Phys. Chem. Chem. Phys. 7, 59 (2005). 10.1039/B415208E
37. W. Klopper, Mol. Phys. 99, 481 (2001). 10.1080/00268970010017315
38. K. E. Yousaf and K. A. Peterson, J. Chem. Phys. 129, 184108 (2008). 10.1063/1.3009271
39. V. Brites and M. Hochlaf, J. Phys. Chem. A 113, 11107 (2009), and references therein. 10.1021/jp903701x
40. F. Lique, J. Klos, and M. Hochlaf, Phys. Chem. Chem. Phys. 12, 15672 (2010). 10.1039/c004945j
41. G. Rauhut, G. Knizia, and H.-J. Werner, J. Chem. Phys. 130, 054105 (2009). 10.1063/1.3070236
42. SURFIT is a program written by J. Senekowitsch, thesis of the University of Frankfurt, Germany (1988).
43. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by, K. N. Rao, and, C. W. Mathews, (Academic, 1972).
44. W. W. Schoeller and U. Tubbesing, J. Mol. Struct.: THEOCHEM 343, 49 (1995). 10.1016/0166-1280(95)90523-5
45. q (q -1,0,1) molecules.
46. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
47. T. Imajo, K. Todieda, Y. Nakashima, K. Tanaka, and T. Tanaka, J. Mol. Spectrosc. 204, 21 (2000). 10.1006/jmsp.2000.8215
48. R. G. A. R. Maclagan, J. Phys. Chem. 94, 3373 (1990). 10.1021/j100372a005
49. G. Schaftenaar and J. H. Noordik, J. Comput.-Aided Mol. Des. 14, 123 (2000). 10.1023/A:1008193805436
50. D. M. Neumark, K. R. Lykke, T. Anderson, and W. C. Lineberger, J. Chem. Phys. 83, 4364 (1985). 10.1063/1.449052