1968
DOI: 10.1063/1.1670536
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Self-Consistent Perturbation Theory. I. Finite Perturbation Methods

Abstract: A general method is proposed for quantum-mechanical study of physical properties of molecules involving polarization or distortion of the electronic structure. This consists of the calculation of self-consistent molecular orbital wavefunctions (single determinants) in the presence of small but finite perturbations. The general theory of such methods is presented together with a preliminary discussion of numerical error.

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Cited by 479 publications
(157 citation statements)
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“…For 2,6-dibromo-4-fluoroanisole the observed value is 1.476 (20) Hz. An underestimate of the magnitude of 6~L in 4-fluorotoluene is also found (28b).…”
Section: Conformational Dependence Of 6~i ' H and 6~i'fmentioning
confidence: 92%
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“…For 2,6-dibromo-4-fluoroanisole the observed value is 1.476 (20) Hz. An underestimate of the magnitude of 6~L in 4-fluorotoluene is also found (28b).…”
Section: Conformational Dependence Of 6~i ' H and 6~i'fmentioning
confidence: 92%
“…In 4-methyl-2,6-dibromoanisole, 7~; . H is 0.637 (20) Hz. In the presence of two sizeable ortho substituents, X-ray diffraction data indicate a perpendicular conformation of the methoxy group (25)(26)(27).…”
Section: Conformational Dependence Of 6~i ' H and 6~i'fmentioning
confidence: 99%
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“…: nuclear physics [1], thermodynamics [2] and physics of diamagnetism [3], but it has the greatest impact on quantum mechanics and quantum chemistry computations (e.g. [4][5][6]), in which its application includes both analytical and numerical studies. Let us just mention a paper by Pople et al [4].…”
Section: Introductionmentioning
confidence: 99%
“…[4][5][6]), in which its application includes both analytical and numerical studies. Let us just mention a paper by Pople et al [4]. In this remarkable research the authors proposed a new method that allowed study of physical properties of molecules with polarized or distorted electronic structure via, among the others, calculation of self-consistent molecular orbital wavefunctions based on the perturbation theory method.…”
Section: Introductionmentioning
confidence: 99%