The Auger spectra and the calculation of double-ionization potentials for H2O and NH3 using the Diffusion Quantum Monte Carlo method
作者： Lívia Streit , Rogério Custodio
DOI: 10.1016/J.CPLETT.2009.09.084
关键词:
摘要: Diffusion Quantum Monte Carlo (DQMC) method was used to calculate Auger transitions and vertical double-ionization potentials (DIPs) for water ammonia. The results both molecules obtained in simple conditions present deviations of 0.90 eV the 0.88 DIPs with respect experimental data.
harvard.edu
elsevier.com
sci-hub.se 参考文章(38)
Kai Siegbahn, ESCA applied to free molecules ,(1969)
O. El Akramine, A. C. Kollias, W. A. Lester, Quantum Monte Carlo study of singlet–triplet transition in ethylene Journal of Chemical Physics. ,vol. 119, pp. 1483- 1488 ,(2003) , 10.1063/1.1579466
Peter J. Reynolds, W. A. Lester, B. L. Hammond, Monte Carlo Methods In Ab Initio Quantum Chemistry ,(1994)
W. M. C. Foulkes, Randolph Q. Hood, R. J. Needs, Symmetry constraints and variational principles in diffusion quantum Monte Carlo calculations of excited-state energies Physical Review B. ,vol. 60, pp. 4558- 4570 ,(1999) , 10.1103/PHYSREVB.60.4558
Peter J. Reynolds, David M. Ceperley, Berni J. Alder, William A. Lester, Fixed‐node quantum Monte Carlo for moleculesa) b) The Journal of Chemical Physics. ,vol. 77, pp. 5593- 5603 ,(1982) , 10.1063/1.443766
F. Tarantelli, A. Tarantelli, A. Sgamellotti, J. Schirmer, L.S. Cederbaum, On the doubly ionized states of ammonia Chemical Physics Letters. ,vol. 117, pp. 577- 582 ,(1985) , 10.1016/0009-2614(85)80305-5
W J Griffiths, N Correia, M P Keane, A Naves de Brito, S Svensson, L Karlsson, Doubly ionized states of N2O studied by photon-induced Auger electron and double charge transfer spectroscopies Journal of Physics B. ,vol. 24, pp. 4187- 4201 ,(1991) , 10.1088/0953-4075/24/19/014
Wagner Fernando Delfino Angelotti, Lívia Streit, André Luiz Da Fonseca, Rogério Custodio, Koopmans' approximation applied in atoms and diatomic molecules using the diffusion quantum Monte Carlo method International Journal of Quantum Chemistry. ,vol. 108, pp. 2459- 2466 ,(2008) , 10.1002/QUA.21667
A. Ben Houria, Z. Ben Lakhdar, M. Hochlaf, F. Kemp, I. R. McNab, Theoretical investigation of the SO2+ dication and the photo-double ionization spectrum of SO The Journal of Chemical Physics. ,vol. 122, pp. 054303- 054303 ,(2005) , 10.1063/1.1834513
A. R. Porter, O. K. Al-Mushadani, M. D. Towler, R. J. Needs, Electronic excited-state wave functions for quantum Monte Carlo: Application to silane and methane Journal of Chemical Physics. ,vol. 114, pp. 7795- 7804 ,(2001) , 10.1063/1.1342765