scholarly journals Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure

2014 ◽  
Vol 10 (12) ◽  
pp. 5405-5418 ◽  
Author(s):  
Alston J. Misquitta ◽  
Anthony J. Stone ◽  
Farhang Fazeli
Keyword(s):  
Stockholder Atoms

scholarly journals Interacting Subsystems and Their Molecular Ensembles

2020 ◽  
pp. 25-30 ◽  
Author(s):  
Roman F. Nalewajski
Keyword(s):  
Molecular System ◽  
Partition Problem ◽  
Mixed States ◽  
Density Matrices ◽  
Information Theoretic ◽  
Density Operators ◽  
Division Rule ◽  
Pure Quantum State ◽  
Stockholder Atoms ◽  
Ensemble Representations

The molecular density-partition problem is reexamined and the information-theoretic (IT) justification of the stockholder division rule is summarized. The ensemble representations of the promolecular and molecular mixed states of constituent atoms are identified and the electron probabilities in the isoelectronic stockholder atoms-in-molecules (AIM) are used to define the molecular-orbital ensembles for the bonded Hirshfeld atoms. In the pure quantum state of the whole molecular system its interacting (entangled) fragments are described by the subsystem density operators, with the subsystem physical properties being generated by the partial traces involving the fragment density matrices.

scholarly journals Non-adiabatic effects in the H 3 + spectrum

2019 ◽  
Vol 377 (2154) ◽  
pp. 20180411 ◽  
Author(s):  
Paulo H. R. Amaral ◽  
Monika Stanke ◽  
Ludwik Adamowicz ◽  
Leonardo G. Diniz ◽  
José R. Mohallem ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Electrodynamic ◽  
Energy Surface ◽  
Energy Levels ◽  
High Accuracy ◽  
Empirical Method ◽  
Molecular Ions ◽  
Stockholder Atoms ◽  
Existing Data

The effect of non-adiabatic coupling on the computed rovibrational energy levels amounts to about 2 cm −1 for H 3 + and must be included in high-accuracy calculations. Different strategies to obtain the corresponding energy shifts are reviewed in the article. A promising way is to introduce effective vibrational reduced masses that depend on the nuclear configuration. A new empirical method that uses the stockholder atoms-in-molecules approach to this effect is presented and applied to H 3 + . Furthermore, a highly accurate potential energy surface for the D 3 + isotopologue, which includes relativistic and leading quantum electrodynamic terms, is constructed and used to analyse the observed rovibrational frequencies for this molecule. Accurate band origins are obtained that improve existing data. This article is part of a discussion meeting issue ‘Advances in hydrogen molecular ions: H 3 + , H 5 + and beyond’.

Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

2009 ◽  
Vol 11 (18) ◽  
pp. 3424 ◽  
Author(s):  
Patrick Bultinck ◽  
David L. Cooper ◽  
Dimitri Van Neck
Keyword(s):  
Atoms In Molecules ◽  
Stockholder Atoms

Covalent bond orders and atomic anisotropies from iterated stockholder atoms

2012 ◽  
Vol 14 (6) ◽  
pp. 2087 ◽  
Author(s):  
Richard J. Wheatley ◽  
Angelica A. Gopal
Keyword(s):  
Covalent Bond ◽  
Bond Orders ◽  
Stockholder Atoms

scholarly journals Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

2016 ◽  
Vol 12 (8) ◽  
pp. 3894-3912 ◽  
Author(s):  
Toon Verstraelen ◽  
Steven Vandenbrande ◽  
Farnaz Heidar-Zadeh ◽  
Louis Vanduyfhuys ◽  
Veronique Van Speybroeck ◽  
...  
Keyword(s):  
Force Field ◽  
Atoms In Molecules ◽  
Minimal Basis ◽  
Field Development ◽  
Force Field Development ◽  
Stockholder Atoms
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