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Abstract:
The electronic stress tensor is not uniquely defined. Possible bonding
indicators originating from the quantum stress tensor may inherit this
ambiguity. Based on a general formula of the stress tensor this
ambiguity can be described by an external parameter for indicators
derived from the scaled trace of the stress tensor (whereby the scaling
function is proportional to the Thomas-Fermi kinetic energy density).
The influence of is analyzed and the consequences for the representation
of chemical bonding are discussed in detail. It is found that the scaled
trace of the stress tensor may serve as suitable bonding indicator over
a wide range of values, excluding the value range between -0.15 and
-0.48. Focusing on the eigenvalues of the stress tensor, it is found
that the sign of the eigenvalues heavily depends on the chosen
representation of the stress tensor. Therefore, chemical bonding
analyses which are based on the interpretation of the eigenvalue sign
(e.g., the spindle structure) are strongly dependent on the chosen form
of the stress tensor. (c) 2014 Wiley Periodicals, Inc.
