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Volumn 45, Issue 10, 2006, Pages 1508-1517

Measuring orbitals: Provocation or reality?

Author keywords

Femtochemistry; Orbitals; Quantum chemistry; Single molecule studies; Wave functions

Indexed keywords

ALGORITHMS; LASERS; QUANTUM THEORY; SPECTROSCOPIC ANALYSIS; WAVE INTERFERENCE;

EID: 33746288653     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200501333     Document Type: Review
Times cited : (78)

References (123)
  • 1
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    • "Albert Einstein and the Miraculous Year", Phys. J. 2005, 4(3), 28-29, 35-38, 69-75;
    • (2005) Phys. J. , vol.4 , Issue.3 , pp. 28-29
  • 17
  • 22
    • 33746307394 scopus 로고    scopus 로고
    • note
    • 2*, that is, by a physical process! Chemistry is the "art of changing"; molecules and orbitals are typical concepts appropriate to chemistry. Different types of orbitals can be defined by different theoretical considerations.
  • 24
    • 33746290850 scopus 로고    scopus 로고
    • Eds.: W. P. Schleich, M. G. Raymer
    • a) Special issue (Eds.: W. P. Schleich, M. G. Raymer), J. Mod. Opt. 1997, 44-(11/12);
    • (1997) J. Mod. Opt. , vol.44 , Issue.11-12 SPEC. ISSUE
  • 41
    • 33746302346 scopus 로고    scopus 로고
    • note
    • e = 1, electronic charge e = -1. The electronic wave vector k then has the same value as the momentum or the velocity.
  • 47
    • 19944424158 scopus 로고    scopus 로고
    • A Dyson orbital is the best approximation in the sense of Equation (4) for the difference of the quantum mechanical states of a molecule and its cation, which is obtained by a "simple direct one-electron ionization process". Brückner orbitals yield the highest overlap of the accurate wave function with its orbital approximation. Strongly and weakly occupied natural orbitals are the eigen-functions of an accurate "reduced one-electron density operator". See, e.g., J. V. Ortiz, Int. J. Quantum Chem. 2004, 100, 1131.
    • (2004) Int. J. Quantum Chem. , vol.100 , pp. 1131
    • Ortiz, J.V.1
  • 49
    • 33746318498 scopus 로고    scopus 로고
    • W. H. E. Schwarz, Bunsen-Mag. 2001, 3, 59; http://www.tc.chemie.uni- siegen.de/mess_wellenfkt.pdf.
    • (2001) Bunsen-Mag. , vol.3 , pp. 59
    • Schwarz, W.H.E.1
  • 55
    • 0036470325 scopus 로고    scopus 로고
    • The KS density functional approach is an orbital-based approach. Theory and computational and experimental data demonstrate the physical significance of KS-DF orbitals. The exact KS-DF orbital energies are closely related to the one-elecron ionization potentials, while common approximate ones may deviate significantly. See, for example, a) P. Chong, O. V. Gritsenko, E. J. Baerends, J. Chem. Phys. 2002, 116, 1760;
    • (2002) J. Chem. Phys. , vol.116 , pp. 1760
    • Chong, P.1    Gritsenko, O.V.2    Baerends, E.J.3
  • 61
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    • (Ed: O. Sinanoǧlu), Academic Press, New York
    • K. Ruedenberg in Modem Quantum Chemistry I (Ed: O. Sinanoǧlu), Academic Press, New York 1965, p. 85;
    • (1965) Modem Quantum Chemistry I , pp. 85
    • Ruedenberg, K.1
  • 63
    • 0348211963 scopus 로고
    • (Ed.: Z. B. Maksić), Springer, Berlin, and references therein
    • C. Edmiston in Theoretical Models of Chemical Bonding 2 (Ed.: Z. B. Maksić), Springer, Berlin, 1990, p. 257, and references therein.
    • (1990) Theoretical Models of Chemical Bonding , vol.2 , pp. 257
    • Edmiston, C.1
  • 122
    • 33746281986 scopus 로고    scopus 로고
    • note
    • Differences are due to the spatial extension and quantum smearing of the proton, its electric charge and magnetic dipole distribution, the "weak interaction" and the gravitational interaction between proton and electron, quantum electrodynamic effects (Lamb shift due to electromagnetic vacuum fluctuation and virtual electron-positron pair creation in the vicinity of the nucleus), the suppression of the exponentially decaying tail of the electronic orbital at large distances due to environmental perturbations by radiation fields and particle fluxes, etc.
  • 123
    • 33746165152 scopus 로고    scopus 로고
    • T. Y. Cao, Synthese 2003, 136(3), 25.
    • (2003) Synthese , vol.136 , Issue.3 , pp. 25
    • Cao, T.Y.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.