Fukui Functions for the Temporary Anion Resonance States of Be-, Mg-, and Ca-

doi:10.3866/PKU.WHXB201708173

Abstract

Abstract:

In this work, the Fukui functions of the two ²P resonance states of Be^-, a ²P resonance state of Mg^-, and a ²D resonance state of Ca^- have been determined. The trajectories of these resonance states, in conjunction with the complex rotation of the Hamiltonian, were used to determine their wave functions. The electron densities, Fukui functions, and values of the hyper-radius < r² > were computed from these wave functions. The Fukui functions have negative regions in the valence shell in addition to the inner shell regions, indicating screening effects of the outer temporary electron. Selected configuration interactions with up to quadruple excitations were used along the trajectories and for computing the final wave function. Based on this data, the densities, Fukui functions, and < r² > were calculated.

Key words: Fukui functions, Density functional theory, Temporary anion states, Resonance states, Complex rotation

Robert C MORRISON. Fukui Functions for the Temporary Anion Resonance States of Be^-, Mg^-, and Ca^-[J].Acta Phys. -Chim. Sin., 2018, 34(3): 263-269.

References

1	Cau?t E. ; Bogatko S. ; Liévin J. De Proft F. ; Geerlings P. J. Phys. Chem. 2013, 117, 9669.
2	Aflatooni K. ; Gallup G. A. ; Burrow P. D. J. Phys. Chem. A 1998, 102, 6205.
3	Tozer D. J. ; De Proft F. J. Chem. Phys. 2007, 127, 034108.
4	Jordan K. D. ; Voora V. K. ; Simons J. Theor. Chem. Acc. 2014, 133, 1445.
5	Falcetta M. F. ; DiFalco L. A. ; Ackerman D. S. ; Barlow J. C. ; Jordan K. D. J. Phys. Chem. A 2014, 118, 7489.
6	Macias A. ; Riera A. J. Chem. Phys. 1992, 96, 2877.
7	Riera A. J. Phys. Chem. 1993, 97, 1558.
8	Riera A. J. Mol. Struc. 1993, 284, 175.
9	Moiseyev N. Physics Reports 1998, 302, 212.
10	Doolen G. D. J. Phys. B: At. Mol. Opt. Phys. 1975, 8, 525.
11	Moiseyev N. ; Certain P. R. ; Weinhold F. Mol. Phys. 1978, 36, 1613.
12	Mishra M. ; Goscinski O. ; ?hrn Y. J. Chem. Phys. 1983, 79, 5494.
13	Moiseyev N. ; Friedland S. ; Certain P. R. J. Chem. Phys. 1981, 74, 4739.
14	Br?ndas E. ; Elander N. Lecture Notes in Physics 1989, 325, 541.
15	Ried C. E. ; Br?ndas E. Lecture Notes in Physics 1989, 325, 475.
16	Riss U. V. ; Meyer H. D. J. Phys. B: At. Mol. Opt. Phys. 1993, 26, 4503.
17	Jagau T. C. ; Zuev D. ; Bravaya K. B. ; Epifanovsky E. ; Krylov A. I. J. Phys. Chem. Lett. 2014, 5, 310.
18	Jagau T. C. ; Krylov A. I. J. Chem. Phys. 2016, 144, 054113.
19	ParrR.;YangW.Density-Functional Theory of Atoms and Molecules;New York:Oxford Science Publications1989.
20	Ayers P. W. ; Levy M. Theor. Chem. Acc. 2000, 103, 353.
21	Chatteraj P. K. Chemical Reactivity Theory Boca Roton: CRC Press, 2009.
22	Parr R. G. ; Yang W. J. Am. Chem. Soc. 1984, 106, 4049.
23	Perdew J. P. ; Parr R. G. ; Levy M. ; Balduz J. L. ; Jr. Phys. Rev. Lett. 1982, 49, 1691.
24	Galván M. ; Vela A. ; Gazquez J. L. J. Phys. Chem. 1988, 92, 6470.
25	Garza J. ; Vargas R. ; Cedillo A. ; Galván M. ; Chattaraj P. K. Theor. Chem. Acc. 2006, 115, 257.
26	Ayers P. W. ; Morrison R. C. ; Roy R. K. J. Chem. Phys. 2002, 116, 8731.
27	Bunge C. F. Mol. Phys. 2010, 108, 3279.
28	Bunge C. F. J. Chem. Phys. 2006, 125, 014107.
29	Bunge C. F. Theor. Chem. Acc. 2010, 126, 139.
30	Almora-Diaz C. X. ; Bunge C. F. Int. J. Quantum Chem. 2010, 110, 2982.
31	LehoucqR.;SorensenD. C.;YangC.ARPACK Users Guide: Solution of Large-Scale Eigenvalue Problems with Implicitly Restarted Arnoldi Methods;Philadelphia:SIAM1998.
32	Jitrik O. ; Bunge C. F. Phys. Rev. A 1997, 56, 2614.
33	Sajeev Y. Chem. Phys. Lett. 2013, 587, 105.
34	Samanta K. ; Yeager D. L. Adv. Chem. Phys. 2012, 150, 103.
35	Tsogbaya T. ; Yeager D. L. Chem. Phys. 2017, 482, 201.
36	Falcetta M. F. ; Reilly N. D. ; Jordan K. D. Chem. Phys. 2017, 482, 239.
37	Venkatnathan A. ; Mishra M. K. ; Jensen H. J. A. Theor. Chem. Acc 2000, 104, 445.
38	Burrow P. D. ; Michejda J. A. ; Comer J. J. Phys. B: Atom. Mol. Opt. Phys. 1976, 9, 3225.
39	Johnston A. R. ; Gallup G. A. ; Burrow P. D. Phys. Rev. A 1989, 40, 4770.
40	Gallup G. A. ; Burrow P. D. ; Fabrikant I. I. Phys. Rev. A 2009, 79, 042701.

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Fukui Functions for the Temporary Anion Resonance States of Be^-, Mg^-, and Ca^-

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