Pseudoatoms of the electron density
作者： Kenneth E. Edgecombe , Rodolfo O. Esquivel , Vedene H. Smith , Florian Müller‐Plathe
DOI: 10.1063/1.463099
关键词:
摘要: … n is a unit vector to the surface, a molecule may be partitioned into atoms. Points on these surfaces which are saddle points in the electron density are known as critical points where …
scitation.org
harvard.edu
aip.org
sci-hub.se 参考文章(18)
Leif Laaksonen, Florian Müller‐Plathe, Geerd H. F. Diercksen, Fully numerical restricted Hartree-Fock calculations on open-shell hydrides: On the basis-set truncation error Journal of Chemical Physics. ,vol. 89, pp. 4903- 4908 ,(1988) , 10.1063/1.455660
K. E. Edgecombe, R. J. Boyd, Bond critical points in the electronic structures of binary hydrides International Journal of Quantum Chemistry. ,vol. 29, pp. 959- 973 ,(1986) , 10.1002/QUA.560290432
Rodolfo O Esquivel, Annik V Bunge, Marco A Núez, None, Spin density and density moments for the lithium ground state Physical Review A. ,vol. 43, pp. 3373- 3383 ,(1991) , 10.1103/PHYSREVA.43.3373
A. D. McLean, G. S. Chandler, Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 Journal of Chemical Physics. ,vol. 72, pp. 5639- 5648 ,(1980) , 10.1063/1.438980
David L. Cooper, A molecular catastrophe Nature. ,vol. 346, pp. 796- 797 ,(1990) , 10.1038/346796A0
M. W. Schmidt, K. Ruedenberg, Effective convergence to complete orbital bases and to the atomic Hartree–Fock limit through systematic sequences of Gaussian primitives Journal of Chemical Physics. ,vol. 71, pp. 3951- 3962 ,(1979) , 10.1063/1.438165
Frederick W. King, Paul R. Dressel, Compact expressions for the radial electronic density functions for the 2S states of three‐electron systems Journal of Chemical Physics. ,vol. 90, pp. 6449- 6462 ,(1989) , 10.1063/1.456311
M. A. Spackman, E. N. Maslen, Chemical properties from the promolecule The Journal of Physical Chemistry. ,vol. 90, pp. 2020- 2027 ,(1986) , 10.1021/J100401A010
W.L. Cao, C. Gatti, P.J. MacDougall, R.F.W. Bader, On the presence of non-nuclear attractors in the charge distributions of Li and Na clusters Chemical Physics Letters. ,vol. 141, pp. 380- 385 ,(1987) , 10.1016/0009-2614(87)85044-3
R.L. Martin, E.R. Davidson, Electronic structure of the sodium trimer Molecular Physics. ,vol. 35, pp. 1713- 1729 ,(1978) , 10.1080/00268977800101291