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Volumn 249, Issue 5-6, 2005, Pages 633-662

Complementarity of QTAIM and MO theory in the study of bonding in donor-acceptor complexes

Author keywords

Atoms; Bonding; Electron density; Electron exchange; Structure

Indexed keywords

CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL STRUCTURE; ELECTRON TRANSPORT; ENERGY TRANSFER; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PHYSICAL CHEMISTRY; PREDICTION; QUANTUM MECHANICS; REACTION ANALYSIS; REVIEW; STRUCTURE ANALYSIS;

EID: 13544262332     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ccr.2004.08.022     Document Type: Review
Times cited : (497)

References (118)
  • 10
    • 85030824223 scopus 로고    scopus 로고
    • note
    • There is considerable confusion regarding the use of the words 'observable' and 'measurable' in the literature. This paper follows the definitions and use given by Dirac [9], page 37: "We call a real dynamical variable (a linear Hermitian operator) whose eigenstates form a complete set an observable." Dirac continues "Thus, any quantity that can be measured is an observable. The question presents itself - can every observable be measured?..." Expectation values may or may not be measurable, the expectation value of the Hamiltonian operator, the energy, being an example of a property for which only differences can be obtained from experiment.
  • 43
    • 13544265926 scopus 로고    scopus 로고
    • PhD Thesis, McMaster University
    • F.J. Martìn, PhD Thesis, McMaster University, 2001.
    • (2001)
    • Martìn, F.J.1
  • 48
    • 85030823680 scopus 로고    scopus 로고
    • note
    • It is irrelevant that some group contributions predicted by QTAIM were measured previously, those by Pascal in 1910 and by Rossini and co-workers in 1945. Recovery of established observations as a test of theory is as old as Newton and exemplified in QM: (1) by Schrödinger's first paper in his recovery of the quantization of angular momentum and energy and the prediction of the Lyman and Balmer spectra of the hydrogen atom, and (2) by Schwinger's calculation of the anomalous magnetic moment of the electron following its measurement by Rabi and co-workers, an important step in the development of QED. The demonstration that measured values of group properties are predicted by QM, while perhaps less momentous, is of vital importance to an experimental chemist.
  • 50
    • 85030822838 scopus 로고    scopus 로고
    • note
    • All interacting atoms, atoms that share a common interatomic surface, are linked by an atomic interaction line, whether the interaction be attractive or repulsive. For interatomic separations corresponding to motion within a bound potential well, the forces on the nuclei are such as to return the system to its equilibrium geometry where the forces vanish and the atomic interaction line is designated a bond path. The approach of two Ar atoms is initially attractive to yield a van der Waals minimum of 0.012 ev at a separation of 7.1 au and the atoms are linked by a bond path. For energies in excess of the well depth, the forces on the nuclei will be repulsive, the atoms will be linked by an atomic interaction line and the molecule will dissociate.
  • 55
    • 85030820438 scopus 로고    scopus 로고
    • note
    • A structural homeomorphism exists between the densities of the electrons and virial field. For a system close to a singularity, it is possible for the geometries at which the two fields cross a structural boundary to differ. The systems under study in the present paper are far removed from any singularities.
  • 71
    • 13544252179 scopus 로고    scopus 로고
    • PhD Thesis, McMaster University
    • M.A. Austen, PhD Thesis, McMaster University, 2003.
    • (2003)
    • Austen, M.A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.