Theoretical study of nascent hydration in the Fe +(H 2O) n system

Journal of Physical Chemistry A

Volumn 116, Issue 8, 2012, Pages 1906-1913

  Garza Galindo, Rodrigo ^a   Castro, Miguel ^a   Duncan, Michael A ^b  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARGON ATOMS; DIFFERENT GEOMETRY; FIRST-PRINCIPLES; GASPHASE; INFRARED PHOTODISSOCIATION; IR BANDS; ISOMERIC STRUCTURES; LOW-LYING STATE; MONOCATIONS; QUARTET STATE; SMALL ENERGY; THEORETICAL STUDY; WATER MOLECULE;

GEOMETRY; GROUND STATE; ISOMERS; PHOTODISSOCIATION;

CALCULATIONS;

IRON; WATER;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

IRON; QUANTUM THEORY; WATER;

EID: 84857769952     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2117533     Document Type: Article

References (34)

1. Walters, R. S.; Duncan, M. A. Aust. J. Chem. 2004, 57, 1145-1148
2. Carnegie, P. D.; Bandyopadhyay, B.; Duncan, M. A. J. Phys. Chem. A 2011, 115, 7602-7609
3. Carnegie, P. D.; Bandyopadhyay, B.; Duncan, M. A. J. Phys. Chem. A 2008, 112, 6237-6242
4. Carnegie, P. D.; McCoy, A. B.; Duncan, M. A. J. Phys. Chem. A 2009, 113, 4849-4854
5. Carnegie, P. D.; Bandyopadhyay, B.; Duncan, M. A. J. Chem. Phys. 2011, 134, 14302-1-14302-9
6. Patwari, G. N.; Lisy, J. M. J. Chem. Phys. 2003, 118, 8555-8558
7. Vaden, T. D.; Forinash, B.; Lisy, J. M. J. Chem. Phys. 2002, 117, 4628-4631
8. Cox, H.; Akibo-Betts, G.; Wright, R. R.; Walker, N. R.; Curtis, S.; Duncombe, B.; Stace, A. J. J. Am. Chem. Soc. 2003, 125, 233-242
9. O'Brien, J. T.; Williams, E. R. J. Phys. Chem. A 2008, 112, 5893-5901
10. Cheng, Z. L.; Siu, K. W. M.; Guevremont, R.; Berman, S. S. J. Am. Soc. Mass Spectrom. 1992, 3, 281-288
11. Bustamante, M.; Valencia, I.; Castro, M. J. Phys. Chem. A 2011, 115, 4115-4134
12. Walters, R. S.; Pillai, E. D.; Duncan, M. A. J. Am. Chem. Soc. 2005, 127, 16599-16610
13. Chiodo, S.; Kondakova, O.; Michelini, M. del C.; Russo, N.; Sicilia, E.; Irigoras, A.; Ugalde, J. M. J. Phys. Chem. A 2004, 108, 1069-1081
14. Irigoras, A.; Fowler, J. E.; Ugalde, J. M. J. Am. Chem. Soc. 1999, 121, 8549-8558
15. Beyer, M. K. Mass Spectrom. Rev. 2007, 26, 517-541
16. Rosi, M.; Bauschlicher, C. W., Jr. J. Chem. Phys. 1989, 90, 7264-7271
17. Rosi, M.; Bauschlicher, C. W., Jr. J. Chem. Phys. 1990, 92, 1876-1878
18. Partridge, H.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1994, 98, 2301-2306
19. Rica, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1995, 99, 9003-9007
20. Dukan, L.; del Febro, L.; Pradel, P.; Sublemontier, O.; Mestdagh, J.-P.; Visticot, J.-P. Eur. Phys. J. D 1998, 3, 257-265
21. Poisson, L.; Pradel, P.; Lepetit, F.; Reau, F.; Mestdagh, J.-P.; Visticot, J.-P. Eur. Phys. J. D 2001, 14, 89-95
22. Posson, L.; Dukan, L.; Sublemontier, O.; Lepetit, F.; Reau, F.; Pradel, P.; Mestdagh, J.-P.; Visticot, J.-P. Int. J. Mass Spectrom. 2002, 220, 111-126
23. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
24. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
25. Andzelm, J.; Radzio, E.; Salahub, D. R. J. Comput. Chem. 1985, 6, 520-532
26. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560-571
27. Chiodo, S.; Russo, N.; Sicilia, E. J. Comput. Chem. 2005, 26, 175-184
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Gaussian 03, Revision D.01; Gaussian, Inc.: Wallingford, CT, 2004.
29. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926
30. Ralchenko, Yu.; Kramida, A.; Reader, J. and NIST ASD Team (2011). NIST Atomic Spectra Database (version 4.1). Available: http://physics.nist.gov/asd [Friday, 20-Jan-2012 14:29:46 EST]. National Institute of Standards and Technology: Gaithersburg, MD.
31. Shimanouchi, T. Molecular Vibrational Frequencies. In NIST Chemistry WebBook; Linstrom, P. J., Mallard, W. G., Eds.; NIST Standard Reference Database Number 69; National Institute of Standards and Technology: Gaithersburg, MD (http://webbook.nist.gov).
32. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502-16513
33. Irikura, K. K.; Johnson, R. D., III; Kacker, R. N.; Kessel, R. J. Chem. Phys. 2009, 130, 114102-1-114102-11
34. Dalleska, N. F.; Honma, K.; Sunderlin, L. S.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 3519-3528