Theoretical studies on sulfur-containing radical ions

Nukleonika

Volumn 45, Issue 1, 2000, Pages 11-17

  Carmichael, Ian ^a  

^a UNIVERSITY OF NOTRE DAME   (United States)

Author keywords

Coupled cluster; Density functional theory; Hyperfine coupling; Molecular orbital calculations; Perturbation theory; Radical cations; Sulfur radicals; Transient absorption; Vibrational spectra

Indexed keywords

EID: 0002435746     PISSN: 00295922     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (49)

1. Clark T (1989) The electronic properties of sulfur-containing substituents and molecules: An ab initio study. In: Chatgilialoglu C, Asmus K-D (eds) Sulfur-Centered Reactive Intermediates in Chemistry and Biology. Plenum Press, New York, pp 13-18
2. Schmidt MW, Baldridge KK, Boatz JA et al. (1993) GAMESS. J Comput Chem 14:1347-1363
3. Frisch MJ, Trucks GW, Schlegel HB et al. (1995) GAUSSIAN 94, Gaussian Inc., Pittsburgh
4. Hehre WJ, Radom L, Schleyer PvR, Pople JA (1985) Ab initio molecular orbital theory. Wiley-Interscience, New York
5. Szabo A, Ostlund NS (1982) Modern quantum chemistry: introduction to advanced electronic structure theory. Macmillan, New York
6. Purvis GD, III, Bartlett RJ (1982) A full coupled-cluster singles and doubles model: The inclusion of disconnected triples. J Chem Phys 76:1910-1918
7. Knowles PJ, Handy NC (1988) Convergence of projected unrestricted Hartree-Fock Møller-Plesset series. J Phys Chem 92:3097-3100
8. Dunning TH, Jr. (1989) Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon. J Chem Phys 90:1007-1023
9. Kendall RA, Dunning TH, Jr., Harrison RJ (1992) Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions. J Chem Phys 96:6796-6806
10. Woon DE, Dunning TH, Jr. (1993) Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon. J Chem Phys 98:1358-1374
11. Woon DE, Dunning TH, Jr. (1994) Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties. J Chem Phys 100:2975-2988
12. Woon DE, Dunning TH, Jr. (1995) Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon. J Chem Phys 103:4572-4585
13. Bartlett RJ (1989) Coupled-cluster approach to molecular structure and spectra: A step toward predictive quantum chemistry. J Phys Chem 93:1697-1708
14. Bartlett RJ (1995) Coupled-cluster theory: an overview of recent developments. In: Yarkony DR (ed) Modern Electronic Structure Theory. Part II. World Scientific, Singapore, pp 1047-1131
15. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford Univ Press, Oxford
16. Labanowski JK, Andzelm JW (eds) (1991) Density Functional Methods in Chemistry. Springer-Verlag, New York
17. Chong DP (ed) (1995) Recent Advances in Density Functional Theory. Part 1. World Scientific, Singapore
18. Laird BB, Ross RB, Ziegler T (eds) (1996) Chemical Applications of Density Functional Theory. Vol. 629, American Chemical Society, Washington, DC
19. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:864-871
20. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev A 140:1133-1138
21. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648-5652
22. Becke AD (1988) Density-Functional Exchange-Energy Approximation With Correct Asymptotic-Behavior. Phys Rev A 38:3098 - 3100
23. Vosko SH, Wilk L, Nusair M (1980) Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 58:1200-1211
24. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785-789
25. Bauschlicher CW, Jr. (1995) A comparison of the accuracy of different functional. Chem Phys Lett 246:40-44
26. 2 radical: a new success of density functional theory. Chem Phys Lett 245:488-497
27. Pople JA, Head-Gordon M, Raghavachari K (1987) Quadratic configuration interaction. A general technique for determining electron correlation energies. J Chem Phys 87:5968-5875
28. -. J Phys Chem 91:6443-6445
29. + from ab initio calculation. J Phys Chem 98:5044-5048
30. Asmus K-D (1989) Sulfur-centered three-electron bonded species. In: Chatgilialoglu C, Asmus K-D (eds) Sulfur-Centered Reactive Intermediates in Chemistry and Biology. Plenum Press, New York, pp 155-172
31. Asmus K-D (1979) Stabilization of Oxidized sulfur centers in organic sulfides. Radical cations and odd-electron sulfur-sulfur bonds. Acc Chem Res 12:436-442
32. Stanton JF, Gauss J, Watts JD et al. (1997) ACES II, Quantum Theory Project, University of Florida, Gainesville
33. M•ller C, Plesset MS (1934) Note on an approximation treatment for many-electron systems. Phys Rev 46:618-622
34. Handy NC, Schaefer HF, III (1984) On the evaluation of analytic energy derivatives for correlated wavefunctions. J Chem Phys 81:5031-5033
35. Foresman JB, Head-Gordon M, Pople JA, Frisch MJ (1992) Toward a systematic molecular orbital theory for excited states. J Phys Chem 96:135-149
36. Gill PMW, Weatherall P, Radom L (1989) The hemibonded dimer radical cation of thiirane. J Am Chem Soc 111:2782-2785
37. Curtiss LA, Raghavachari K, Trucks GW, Pople JA (1991) Gaussian-2 theory for molecular energies of first- and second-row compounds. J Chem Phys 94:7221-7230
38. McMillen DF, Golden DM (1982) Hydrocarbon bond dissociation energies. Ann Rev Phys Chem 33:493-532
39. Carmichael I (1997) Atomic spin densities from correlation consistent basis sets. J Phys Chem 101:4633-4636
40. 2S negative ion. J Chem Soc, Chem Commun 7:182-184
41. - radical on magnesium oxide. J Phys Chem 80:2015-2018
42. Clark T (1988) Odd-electron σ bonds. J Am Chem Soc 110:1672-1678
43. Gill PMW, Radom L (1988) Structures and stabilities of singly charged three-electron hemibonded systems and their hydrogen-bonded isomers. J Am Chem Soc 110:4931-4941
44. +: Theory and experiment. J Am Chem Soc 117:420-428
45. Bally T, Sastry GN (1997) Incorrect dissociation behavior of radical ions in density functional calculations. J Phys Chem A 101:7923-7925
46. Chaudhri SA, Mohan H, Anklam E, Asmus K-D (1985) Three electron bonded σ/σ* radical cations from mixedly substituted dialkyl Sulfides in aqueous solution studied by pulse radiolysis. J Chem Soc, Perkin Trans 2 1985:383-390
47. Carmichael I (1997) Theoretical studies on some S∴N three-electron bonded radical cations. Acta Chem Scand 51:567-571
48. Cioslowski J, Mixon ST (1991) Covalent bond orders in the topological theory of atoms in molecules. J Am Chem Soc 113:4142-4145
49. Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford Univ Press, Oxford