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Volumn 52, Issue 1, 2008, Pages 19-30

Von Neumann entropies analysis in Hilbert space for the dissociation processes of homonuclear and heteronuclear diatomic molecules

Author keywords

Ab initio calculations; Diatomic molecules; Entanglement; Quantum Information Theory

Indexed keywords


EID: 73349142232     PISSN: 1870249X     EISSN: 16659686     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (11)

References (57)
  • 20
  • 39
    • 0003429685 scopus 로고
    • translated from the German ed. by R. T. Beyer (Princeton University, Princeton).
    • von Neumann, J., Mathematical Foundations of Quantum Mechanics, 1955 translated from the German ed. by R. T. Beyer (Princeton University, Princeton).
    • (1955) Mathematical Foundations of Quantum Mechanics
    • Von Neumann, J.1
  • 54
    • 0033963034 scopus 로고    scopus 로고
    • MOLDEN: A pre- and post-processing program for molecular and electronic structures.
    • MOLDEN: a pre- and post-processing program for molecular and electronic structures. J. Comput.-Aided Mol. Design 2000, 14,123-134.
    • (2000) J. Comput.-Aided Mol. Design , vol.14 , pp. 123-134
  • 55
    • 34249085007 scopus 로고    scopus 로고
    • that the integrand of the Fisher measure of information may be expressed as the Laplacian of the density times log density, hence depletion/accumulation is multiplied by a relative entropy, i.e. log [rho(r)/1.0] in this new definition of Fisher measure. This explains the relevance of information measures in deciphering the local bonding charateristics
    • It has been recently shown (Subin Liu, J.Chem. Phys. 2007, 126, 191107-1 - 191107-3) that the integrand of the Fisher measure of information may be expressed as the Laplacian of the density times log density, hence depletion/accumulation is multiplied by a relative entropy, i.e. log [rho(r)/1.0] in this new definition of Fisher measure. This explains the relevance of information measures in deciphering the local bonding charateristics.
    • (2007) J.Chem. Phys. , vol.126
    • Subin, L.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.