P. S. V. Kumar, V. Raghavendra, V. Subramanian, Bader's theory of atoms in molecules (AIM) and its applications to chemical bonding, J. Chem. Sci. 2016, 128, 1527-1536.Kumar P S V, Raghavendra V and Subramanian V 2016 Bader's theory of atoms in molecules (AIM) and its ...
Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989). W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 ... John P. Perdew,Stefan Kurth - 《Lecture Notes in Physics》 被引量: 188发表: 2003年 A quantum trajectory description of decoherence A ...
正是这种基于网格的方法提高了算法的效率,并允许分析基于平面波的密度泛函理论计算产生的大网格。 [1] Bader R F W 1990 Atoms in Molecules: a Quantum Theory(New Y ork: Oxford University Press) [2] Sanville E, Kenny S D, Smith R, et al. Improved grid‐based algorithm for Bader charge alloca...
The electronegativities () of some 36 atoms/groups (including some 6 ionic ones) X are calculated from the atomic charges in the corresponding methyl species CH3X that were obtained by applying Bader's theory of atoms in molecules. The numerical values of the for the various groups studied ...
The VSEPR Model of Molecular Geometry; Allyn and Bacon: Boston, 1991; p. 49. Google Scholar Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Oxford University: New York, 1990. Hehre, W. J.; Radom, L.; Schleyer, P. V. R. Ab Initio Molecular Orbital Theory; Wiley: New...
ATOMS in molecules theoryAccording to Bader's quantum theory of atoms in molecules (QTAIM), the simultaneous presence of a bond path and the corresponding bond critical point between any two atoms is both a necessary and sufficient condition for the atoms to be bonded to...
Set theoryTopologyChemical analysisSum rulesAbstract A new, more flexible definition of fuzzy Voronoi cells is proposed as a computationally efficient alternative to Bader's Quantum Theory of Atoms in Molecules (QTAIM) partitioning of the physical space for large-scale routine calculations. The ...
W.J. Orville-ThomasJournal of Molecular Structure THEOCHEMR. F. W. Bader, Atoms in Molecules - A Quantum Theory, Oxford University Press, Oxford, UK, 1990.R. Bader, Atoms in Molecules: A Quantum Theory, Oxford, Oxford, 1990.R.F.W. Bader, Atoms in Molecules: A Quantum Theory, Oxford...
Book Review: Atoms in Molecules. A Quantum Theory. (International Series Monographs on Chemistry, Vol. 22). By R. F. W. BaderNo abstract is available for this article.doi:10.1002/anie.199301282Werner KutzelniggHüthig & Wepf VerlagAngewandte Chemie International Edition...
quantum theorymoleculesSchrodinger Lagrangian/ A3115 General mathematical and computational developments for atoms and molecules A3120 Specific calculations and results for atoms and molecules A0365G Solutions of wave equations: bound state in quantum theory...