An ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20: Successes and Failures of DFT
作者： Edward F. C. Byrd , Gustavo E. Scuseria , Cary F. Chabalowski
DOI: 10.1021/JP0486797
关键词:
摘要: … theories (DFT), we have studied four energetic molecular crystals, nitromethane, HMX, RDX… lack of van der Waals forces in current DFT functionals. This deficiency will have unforeseen …
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sci-hub.se 参考文章(16)
S. F. Trevino, E. Prince, C. R. Hubbard, Refinement of the structure of solid nitromethane Journal of Chemical Physics. ,vol. 73, pp. 2996- 3000 ,(1980) , 10.1063/1.440431
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
C. S. Choi, E. Prince, The crystal structure of cyclotrimethylenetrinitramine Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. ,vol. 28, pp. 2857- 2862 ,(1972) , 10.1107/S0567740872007046
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, B. I. Lundqvist, Van der Waals Density Functional for General Geometries Physical Review Letters. ,vol. 92, pp. 246401- ,(2004) , 10.1103/PHYSREVLETT.92.246401
Evan J. Reed, J. D. Joannopoulos, Laurence E. Fried, Electronic excitations in shocked nitromethane Physical Review B. ,vol. 62, pp. 16500- 16509 ,(2000) , 10.1103/PHYSREVB.62.16500
C. S. Choi, H. P. Boutin, A study of the crystal structure of β‐cyclotetramethylene tetranitramine by neutron diffraction Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry. ,vol. 26, pp. 1235- 1240 ,(1970) , 10.1107/S0567740870003941
P. Hohenberg, W. Kohn, Inhomogeneous Electron Gas Physical Review. ,vol. 136, pp. 864- 871 ,(1964) , 10.1103/PHYSREV.136.B864
Arnold T. Nielsen, Andrew P. Chafin, Stephen L. Christian, Donald W. Moore, Melvin P. Nadler, Robin A. Nissan, David J. Vanderah, Richard D. Gilardi, Clifford F. George, Judith L. Flippen-Anderson, Synthesis of polyazapolycyclic caged polynitramines Tetrahedron. ,vol. 54, pp. 11793- 11812 ,(1998) , 10.1016/S0040-4020(98)83040-8
Grant D. Smith, Rishikesh K. Bharadwaj, Quantum chemistry based force field for simulations of HMX Journal of Physical Chemistry B. ,vol. 103, pp. 3570- 3575 ,(1999) , 10.1021/JP984599P
JP Perdew, High-precision sampling for Brillouin-zone integration in metals Physical Review B. ,vol. 40, pp. 3616- 3621 ,(1989) , 10.1103/PHYSREVB.40.3616