A new ab initio intermolecular potential energy surface and predicted rotational spectra of the Ne-H2S complex

Journal of Chemical Physics

Volumn 136, Issue 21, 2012, Pages

  Lei, Jinping ^a   Xiao, Mengying ^a   Zhou, Yanzi ^a   Xie, Daiqian ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ISOTOPES; MOLECULAR PHYSICS; NUMERICAL METHODS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

BASIS SET SUPERPOSITION ERRORS; DISCRETE VARIABLE REPRESENTATION; INTERMOLECULAR DISTANCE; INTERMOLECULAR POTENTIAL ENERGY; INTERMOLECULAR POTENTIAL ENERGY SURFACES; PERTURBATIVE TRIPLE EXCITATIONS; ROTATIONAL TRANSITION FREQUENCIES; VIBRATIONAL EXCITED STATE;

POTENTIAL ENERGY;

EID: 84862561213     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4725715     Document Type: Article

References (52)

1. P. R. P. Barreto, F. Palazzetti, G. Grossi, A. Lombardi, G. S. Maciel, and A. F. A. Vilela, Int. J. Quantum. Chem. 110, 777 (2010). 10.1002/qua.22127
2. S. Li, R. Zheng, Y. Zhu, and C. X. Duan, J. Chem. Phys. 135, 134304 (2011). 10.1063/1.3644776
3. A. Haskopoulos and G. Maroulis, J. Phys. Chem. A. 114, 8730 (2010). 10.1021/jp101718s
4. L. Wang and M. H. Yang, J. Chem. Phys. 129, 174305 (2008). 10.1063/1.3005645
5. J. Makarewicz, J. Chem. Phys. 129, 184310 (2008). 10.1063/1.3009270
6. Q. Wen and W. Jager, J. Phys. Chem. A. 110, 7560 (2006). 10.1021/jp0619890
7. J. Van Wijngaarden and W. Jager, Mol. Phys. 98, 1575 (2000). 10.1080/00268970009483363
8. Y. Q. Liu and W. Jager, Mol. Phys. 100, 611 (2002). 10.1080/ 00268970110099576
9. R. C. Cohen, K. L. Busarow, Y. T. Lee, and R. J. Saykally, J. Chem. Phys. 92, 169 (1990). 10.1063/1.458459
10. J.-M. Flaud, C. Camy-Peyret, and J. W. C. Johns, Can. J. Phys. 61, 1462 (1983). 10.1139/p83-188
11. Y. J. Xu, P. Arboleda, and W. Jager, J. Mol. Spectrosc. 229, 47 (2005). 10.1016/j.jms.2004.08.012
12. R. Viswanathan and T. R. Dyke, J. Chem. Phys. 82, 1674 (1985). 10.1063/1.448399
13. R. E. Bumgarner, D. J. Pauley, and S. G. Kukolich, J. Mol. Struct. 190, 163 (1988). 10.1016/0022-2860(88)80281-3
14. H. S. Gutowsky, T. Emilsson, and E. Arunan, J. Chem. Phys. 106, 5309 (1997). 10.1063/1.473066
15. G. de Oliveira and C. E. Dykstra, J. Chem. Phys. 106, 5316 (1997). 10.1063/1.473562
16. G. de Oliveira and C. E. Dykstra, J. Chem. Phys. 110, 289 (1999). 10.1063/1.478064
17. D. Cappelletti, A. F. A. Vilela, P. R. P. Barreto, R. Gargano, F. Pirani, and V. Aquilanti, J. Chem. Phys. 125, 133111 (2006). 10.1063/1.2218513
18. J. P. Lei, Y. Z. Zhou, and D. Q. Xie, J. Chem. Phys. 136, 084310 (2012). 10.1063/1.3689443
19. R. L. Cook, F. C. Delucia, and P. Helminger, J. Mol. Struct. 28, 237 (1975). 10.1016/0022-2860(75)80094-9
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. D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
22. P. Widmark, P. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990). 10.1007/BF01120130
23. R. Chen, E. Q. Jiao, H. Zhu, and D. Q. Xie, J. Chem. Phys. 133, 104302 (2010). 10.1063/1.3454684
24. F. M. Tao and Y. K. Pan, J. Chem. Phys. 97, 4989 (1992). 10.1063/1.463852
25. S. M. Cybulski and P. R. Toczylowski, J. Chem. Phys. 111, 10520 (1999). 10.1063/1.480430
26. Z. Q. Wang, M. Y. Gong, Y. Zhang, E. Y. Feng, and Z. F. Cui, J. Chem. Phys. 128, 044309 (2008). 10.1063/1.2823029
27. C. Z. Zhang, Z. Q. Wang, H. J. Yu, J. M. Du, and J. G. Ma, Chem. Phys. Lett. 495, 166 (2010). 10.1016/j.cplett.2010.06.066
28. G. C. McBane and S. M. Cybulski, J. Chem. Phys. 110, 11734 (1999). 10.1063/1.479118
29. R. R. Toczylowski, F. Doloresco, and S. M. Cybulski, J. Chem. Phys. 114, 851 (2001). 10.1063/1.1332117
30. G. Murdachaew, A. J. Misquitta, R. Bukowski, and K. Szalewicz, J. Chem. Phys. 114, 764 (2001). 10.1063/1.1331101
31. G. Chalasinski and M. M. Szczesniak, Chem. Rev. 100, 4227 (2000). 10.1021/cr990048z
32. G. Chalasinski and M. M. Szczesniak, Chem. Rev. 94, 1723 (1994). 10.1021/cr00031a001
33. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
34. H. J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, MOLPRO, version 2006.1, a package of ab initio programs, 2006, see http://www.molpro.net.
35. R. C. Cohen and R. J. Saykally, J. Chem. Phys. 98, 6007 (1993). 10.1063/1.464841
36. G. Brocks and T. Huygen, J. Chem. Phys. 85, 3411 (1986). 10.1063/1.450963
37. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992). 10.1063/1.462100
38. C. Lanczos, J. Res. Natl. Bur. Stand. 45, 255 (1950).
39. C. C. Paige, J. Inst. Math. Appl. 10, 373 (1972). 10.1093/imamat/10.3.373
40. S. Kuma, M. N. Slipchenko, T. Momose, and A. F. Vilesov, J. Phys. Chem. A. 114, 9022 (2010). 10.1021/jp908450c
41. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes in fortran 90: The Art of Scientific Computing (Cambridge University Press, Cambridge, 1996).
42. D. H. Mclain, Comput. J. 17, 318 (1974). 10.1093/comjnl/17.4.318
43. T. Ishida and G. C. Schatz, Chem. Phys. Lett. 314, 369 (1999). 10.1016/S0009-2614(99)00881-7
44. S. Y. Lin and H. Guo, J. Chem. Phys. 117, 5183 (2002). 10.1063/1.1500731
45. R. Q. Chen, G. B. Ma, and H. Guo, Chem. Phys. Lett. 320, 567 (2000). 10.1016/S0009-2614(00)00254-2
46. C. Leforestier, J. Chem. Phys. 101, 7357 (1994). 10.1063/1.468455
47. J. M. Hutson, J. Chem. Phys. 92, 157 (1990). 10.1063/1.458485
48. S. L. Holmgren, M. Waldman, and W. Klemperer, J. Chem. Phys. 69, 1661 (1978). 10.1063/1.436742
49. F. M. Tao and W. Klemperer, J. Chem. Phys. 101, 1129 (1994). 10.1063/1.468478
50. C. M. Lovejoy, D. D. Nelson, and D. J. Nesbitt, J. Chem. Phys. 87, 5621 (1987). 10.1063/1.453534
51. C. M. Lovejoy, D. D. Nelson, and D. J. Nesbitt, J. Chem. Phys. 89, 7180 (1988). 10.1063/1.455296
52. D. O. Dehaan and T. S. Zwier, J. Chem. Phys. 90, 1460 (1989). 10.1063/1.456088