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• W2048400596 endingPage "438" @default.
• W2048400596 startingPage "421" @default.
• W2048400596 abstract "The classical theory of chemical valence, first, is naturally formalized in mathematics in the area of graph theory and, second, finds an extension in quantum mechanics in terms of the Heitler–London–Pauling “valence-bond” (VB) theory. Thus, VB theory stands in a fairly unique position, although in quantum chemistry, there often has been a preference for the alternative (perhaps even “complementary”) molecular orbital (MO) theory, presumably in large part because of computational efficacy for general molecular structures. Indeed, as formulated by Pauling and others, VB theory was described as a configuration interaction (CI) problem when there were multiple relevant classical valence structures for the same molecular structure. Also, as now recognized, a direct assault on CI is computationally intensive, prone to size-inconsistency problems, and effectively limited to smaller systems—whereas indirect approaches, e.g., via wave-function cluster expansions or renormalization-group theory, often neatly avoid these problems. Thus, what is (and perhaps always has been) needed is “many-body” schemes for VB computations (as well as for higher-order MO-based approaches, too). Here, then, certain such many-body VB-amenable computational schemes are to be discussed, in the context of semiempirical (explicitly correlated) graphical models. The collection of models are described and interrelated in a fairly comprehensive systematic manner. A selection of many-body cluster expansion methods are then discussed with special reference to resonating VB wave functions and the fundamental graph-theoretic nature of the consequent problems (such as also are noted to arise in lattice-discretized statistical-mechanical problems, too). Some examples are described incorporating resonance among exponentially great numbers of VB structures as applied: for large icosahedral-symmetry fullerenic structures, for the (polyacetylenic) linear chain, and for ladderlike conjugated polymers. It is contended that practicable many-body VB-theoretic methods are now available, retaining clear links to classical chemical valence theory. Hopefully, too, these methods may soon find use beyond the semi-empirical framework. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 421–438, 1997" @default.
• W2048400596 created "2016-06-24" @default.
• W2048400596 creator A5010391911 @default.
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• W2048400596 creator A5075703099 @default.
• W2048400596 date "1997-01-01" @default.
• W2048400596 modified "2023-10-17" @default.
• W2048400596 title "Many-body valence-bond theory" @default.
• W2048400596 cites W11476871 @default.
• W2048400596 cites W1632672163 @default.
• W2048400596 cites W1964530097 @default.
• W2048400596 cites W1964657207 @default.
• W2048400596 cites W1967363943 @default.
• W2048400596 cites W1968664971 @default.
• W2048400596 cites W1969697521 @default.
• W2048400596 cites W1970766796 @default.
• W2048400596 cites W1972844175 @default.
• W2048400596 cites W1973176134 @default.
• W2048400596 cites W1973663126 @default.
• W2048400596 cites W1976230246 @default.
• W2048400596 cites W1978562377 @default.
• W2048400596 cites W1979330284 @default.
• W2048400596 cites W1979481805 @default.
• W2048400596 cites W1979691833 @default.
• W2048400596 cites W1981440252 @default.
• W2048400596 cites W1981477783 @default.
• W2048400596 cites W1987206902 @default.
• W2048400596 cites W1988092153 @default.
• W2048400596 cites W1988772228 @default.
• W2048400596 cites W1989336284 @default.
• W2048400596 cites W1989602826 @default.
• W2048400596 cites W1991913223 @default.
• W2048400596 cites W1993456005 @default.
• W2048400596 cites W1994209771 @default.
• W2048400596 cites W1994988095 @default.
• W2048400596 cites W1997737523 @default.
• W2048400596 cites W2002765890 @default.
• W2048400596 cites W2005751742 @default.
• W2048400596 cites W2006935691 @default.
• W2048400596 cites W2008317504 @default.
• W2048400596 cites W2008641168 @default.
• W2048400596 cites W2008889935 @default.
• W2048400596 cites W2009011443 @default.
• W2048400596 cites W2010211626 @default.
• W2048400596 cites W2010621898 @default.
• W2048400596 cites W2010974419 @default.
• W2048400596 cites W2011953125 @default.
• W2048400596 cites W2014549813 @default.
• W2048400596 cites W2016081400 @default.
• W2048400596 cites W2016292478 @default.
• W2048400596 cites W2016555809 @default.
• W2048400596 cites W2017032219 @default.
• W2048400596 cites W2018057007 @default.
• W2048400596 cites W2018204529 @default.
• W2048400596 cites W2019651892 @default.
• W2048400596 cites W2020751376 @default.
• W2048400596 cites W2022626069 @default.
• W2048400596 cites W2023454273 @default.
• W2048400596 cites W2024369348 @default.
• W2048400596 cites W2027023828 @default.
• W2048400596 cites W2027433282 @default.
• W2048400596 cites W2028826001 @default.
• W2048400596 cites W2029100014 @default.
• W2048400596 cites W2030548648 @default.
• W2048400596 cites W2030666699 @default.
• W2048400596 cites W2030744827 @default.
• W2048400596 cites W2031391311 @default.
• W2048400596 cites W2031796877 @default.
• W2048400596 cites W2034425736 @default.
• W2048400596 cites W2036501908 @default.
• W2048400596 cites W2038745621 @default.
• W2048400596 cites W2039081246 @default.
• W2048400596 cites W2039175891 @default.
• W2048400596 cites W2040602641 @default.
• W2048400596 cites W2041528888 @default.
• W2048400596 cites W2045538510 @default.
• W2048400596 cites W2049378935 @default.
• W2048400596 cites W2050597171 @default.
• W2048400596 cites W2050617678 @default.
• W2048400596 cites W2050842087 @default.
• W2048400596 cites W2051092545 @default.
• W2048400596 cites W2051980162 @default.
• W2048400596 cites W2053769738 @default.
• W2048400596 cites W2054408622 @default.
• W2048400596 cites W2054622569 @default.
• W2048400596 cites W2054757723 @default.
• W2048400596 cites W2055535847 @default.
• W2048400596 cites W2055891591 @default.
• W2048400596 cites W2056760934 @default.
• W2048400596 cites W2057262256 @default.
• W2048400596 cites W2059102470 @default.
• W2048400596 cites W2059775326 @default.
• W2048400596 cites W2060621888 @default.
• W2048400596 cites W2061527268 @default.
• W2048400596 cites W2061541509 @default.
• W2048400596 cites W2063560572 @default.
• W2048400596 cites W2067187311 @default.

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