Matches in SemOpenAlex for { <https://semopenalex.org/work/W1489624529> ?p ?o ?g. }
- W1489624529 endingPage "232" @default.
- W1489624529 startingPage "199" @default.
- W1489624529 abstract "The block-localized wavefunction (BLW) is the simplest variant of ab initio valence bond (VB) theory. It defines electron-localized (diabatic or resonance) states by restricting the expansion of molecular orbitals (MOs) within preset specific physical zones with coefficients optimized self-consistently. In contrast, conventional MO theory allows MOs to expand in the whole space of a system, thus provides a solution to electron-delocalized (adiabatic) states. Different definitions of electron localization schemes lead to different BLW's, corresponding to different diabatic (resonance) states. According to the classical resonance theory, the magnitude of electron delocalization is measured with the reference to the most stable resonance structure which now can be well defined with the BLW method. Consequently, the BLW method can be used to probe the energetic and geometric impacts from the electron delocalization, without needing other reference molecules. The applications of the BLW method are showcased here with the examples of the conjugation effect in benzene, the conjugation and hyperconjugation in planar and perpendicular butadiene and the hyperconjugation effect in ethane, as well as the energy decomposition analysis of the electron donor-acceptor (EDA) complex BH3NH3." @default.
- W1489624529 created "2016-06-24" @default.
- W1489624529 creator A5011717029 @default.
- W1489624529 date "2014-05-16" @default.
- W1489624529 modified "2023-10-10" @default.
- W1489624529 title "The Block‐Localized Wavefunction (BLW) Perspective of Chemical Bonding" @default.
- W1489624529 cites W10827684 @default.
- W1489624529 cites W109683779 @default.
- W1489624529 cites W1527172900 @default.
- W1489624529 cites W1564272291 @default.
- W1489624529 cites W1574356778 @default.
- W1489624529 cites W1590462473 @default.
- W1489624529 cites W1596920271 @default.
- W1489624529 cites W1629157714 @default.
- W1489624529 cites W1647486193 @default.
- W1489624529 cites W1653050201 @default.
- W1489624529 cites W1660330483 @default.
- W1489624529 cites W1672014912 @default.
- W1489624529 cites W1920902203 @default.
- W1489624529 cites W1963483960 @default.
- W1489624529 cites W1963955936 @default.
- W1489624529 cites W1964144869 @default.
- W1489624529 cites W1965864912 @default.
- W1489624529 cites W1966554361 @default.
- W1489624529 cites W1967678923 @default.
- W1489624529 cites W1967826498 @default.
- W1489624529 cites W1968027704 @default.
- W1489624529 cites W1969455257 @default.
- W1489624529 cites W1971843363 @default.
- W1489624529 cites W1973457637 @default.
- W1489624529 cites W1974931722 @default.
- W1489624529 cites W1975160218 @default.
- W1489624529 cites W1975347078 @default.
- W1489624529 cites W1977932217 @default.
- W1489624529 cites W1979248982 @default.
- W1489624529 cites W1979939908 @default.
- W1489624529 cites W1981039988 @default.
- W1489624529 cites W1981368803 @default.
- W1489624529 cites W1982533309 @default.
- W1489624529 cites W1983948729 @default.
- W1489624529 cites W1984599229 @default.
- W1489624529 cites W1985201442 @default.
- W1489624529 cites W1989336284 @default.
- W1489624529 cites W1989438292 @default.
- W1489624529 cites W1990714863 @default.
- W1489624529 cites W1990882909 @default.
- W1489624529 cites W1991154247 @default.
- W1489624529 cites W1991286862 @default.
- W1489624529 cites W1993999000 @default.
- W1489624529 cites W1994973109 @default.
- W1489624529 cites W1995051100 @default.
- W1489624529 cites W1996403326 @default.
- W1489624529 cites W1997303632 @default.
- W1489624529 cites W1997325498 @default.
- W1489624529 cites W1997823913 @default.
- W1489624529 cites W1998340949 @default.
- W1489624529 cites W2000407885 @default.
- W1489624529 cites W2001074081 @default.
- W1489624529 cites W2001270915 @default.
- W1489624529 cites W2002248394 @default.
- W1489624529 cites W2003679741 @default.
- W1489624529 cites W2003999303 @default.
- W1489624529 cites W2005320994 @default.
- W1489624529 cites W2007706914 @default.
- W1489624529 cites W2010210384 @default.
- W1489624529 cites W2010363576 @default.
- W1489624529 cites W2010660548 @default.
- W1489624529 cites W2010861052 @default.
- W1489624529 cites W2010871087 @default.
- W1489624529 cites W2011984173 @default.
- W1489624529 cites W2012013696 @default.
- W1489624529 cites W2012354329 @default.
- W1489624529 cites W2012752549 @default.
- W1489624529 cites W2013053011 @default.
- W1489624529 cites W2013168699 @default.
- W1489624529 cites W2014746306 @default.
- W1489624529 cites W2015115007 @default.
- W1489624529 cites W2015197535 @default.
- W1489624529 cites W2015201481 @default.
- W1489624529 cites W2015903473 @default.
- W1489624529 cites W2016445580 @default.
- W1489624529 cites W2016555809 @default.
- W1489624529 cites W2017777133 @default.
- W1489624529 cites W2017985925 @default.
- W1489624529 cites W2019438068 @default.
- W1489624529 cites W2019542484 @default.
- W1489624529 cites W2019678428 @default.
- W1489624529 cites W2019926612 @default.
- W1489624529 cites W2021151267 @default.
- W1489624529 cites W2021223924 @default.
- W1489624529 cites W2022330656 @default.
- W1489624529 cites W2022614861 @default.
- W1489624529 cites W2022950330 @default.
- W1489624529 cites W2023119502 @default.
- W1489624529 cites W2023206524 @default.
- W1489624529 cites W2023246165 @default.
- W1489624529 cites W2023460603 @default.
- W1489624529 cites W2024034581 @default.