Diatomic interaction energies in the topological theory of atoms in molecules

1997 ◽  
Vol 95 (1) ◽  
pp. 1 ◽  
Author(s):  
Anibal Sierraalta ◽  
Gernot Frenking
Keyword(s):  
Atoms In Molecules ◽  
Interaction Energies ◽  
Topological Theory

Distributed polarizabilities using the topological theory of atoms in molecules

1995 ◽  
Author(s):  
János G. Ángyán ◽  
Georg Jansen ◽  
Michel Loos ◽  
Christof Hättig ◽  
Bernd A. Hess
Keyword(s):  
Atoms In Molecules ◽  
Topological Theory

Distributed polarizabilities using the topological theory of atoms in molecules

1994 ◽  
Vol 219 (3-4) ◽  
pp. 267-273 ◽  
Author(s):  
János G. Ángyán ◽  
Georg Jansen ◽  
Michel Loss ◽  
Christof Hättig ◽  
Bernd A. Heß
Keyword(s):  
Atoms In Molecules ◽  
Topological Theory

Weak bonds in the topological theory of atoms in molecules

1991 ◽  
Vol 113 (4) ◽  
pp. 1083-1085 ◽  
Author(s):  
Jerzy Cioslowski ◽  
Stacey T. Mixon ◽  
W. Daniel Edwards
Keyword(s):  
Atoms In Molecules ◽  
Topological Theory

scholarly journals The strength of actinide–element bonds from the quantum theory of atoms-in-molecules

2015 ◽  
Vol 44 (6) ◽  
pp. 2554-2566 ◽  
Author(s):  
Qian-Rui Huang ◽  
Jennifer R. Kingham ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Quantum Theory ◽  
Vibrational Frequencies ◽  
Atoms In Molecules ◽  
Interaction Energies ◽  
Excellent Correlation ◽  
Compound Formation ◽  
Bond Lengths ◽  
Actinide Element

Excellent correlation is found between standard QTAIM metrics and An–N bond lengths, and with N–N bond lengths and vibrational frequencies, but much poorer correlations exist with An–N and An–O interaction energies. Superior correlations are found between interaction energies and the change in the QTAIM charge on compound formation.

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