FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2014746306> ?p ?o ?g. }

• W2014746306 endingPage "224104" @default.
• W2014746306 startingPage "224104" @default.
• W2014746306 abstract "The block-localized wave function (BLW) method is a variant of ab initio valence bond method but retains the efficiency of molecular orbital methods. It can derive the wave function for a diabatic (resonance) state self-consistently and is available at the Hartree-Fock (HF) and density functional theory (DFT) levels. In this work we present a two-state model based on the BLW method. Although numerous empirical and semiempirical two-state models, such as the Marcus-Hush two-state model, have been proposed to describe a chemical reaction process, the advantage of this BLW-based two-state model is that no empirical parameter is required. Important quantities such as the electronic coupling energy, structural weights of two diabatic states, and excitation energy can be uniquely derived from the energies of two diabatic states and the adiabatic state at the same HF or DFT level. Two simple examples of formamide and thioformamide in the gas phase and aqueous solution were presented and discussed. The solvation of formamide and thioformamide was studied with the combined ab initio quantum mechanical and molecular mechanical Monte Carlo simulations, together with the BLW-DFT calculations and analyses. Due to the favorable solute-solvent electrostatic interaction, the contribution of the ionic resonance structure to the ground state of formamide and thioformamide significantly increases, and for thioformamide the ionic form is even more stable than the covalent form. Thus, thioformamide in aqueous solution is essentially ionic rather than covalent. Although our two-state model in general underestimates the electronic excitation energies, it can predict relative solvatochromic shifts well. For instance, the intense π→π* transition for formamide upon solvation undergoes a redshift of 0.3eV, compared with the experimental data (0.40–0.5eV)." @default.
• W2014746306 created "2016-06-24" @default.
• W2014746306 creator A5011717029 @default.
• W2014746306 date "2007-06-14" @default.
• W2014746306 modified "2023-09-24" @default.
• W2014746306 title "Two-state model based on the block-localized wave function method" @default.
• W2014746306 cites W109683779 @default.
• W2014746306 cites W1672014912 @default.
• W2014746306 cites W1673689640 @default.
• W2014746306 cites W1963781451 @default.
• W2014746306 cites W1964144869 @default.
• W2014746306 cites W1965737335 @default.
• W2014746306 cites W1967678923 @default.
• W2014746306 cites W1967800787 @default.
• W2014746306 cites W1968635075 @default.
• W2014746306 cites W1970538973 @default.
• W2014746306 cites W1973565199 @default.
• W2014746306 cites W1973726513 @default.
• W2014746306 cites W1974380996 @default.
• W2014746306 cites W1975160218 @default.
• W2014746306 cites W1975347078 @default.
• W2014746306 cites W1975835255 @default.
• W2014746306 cites W1975879685 @default.
• W2014746306 cites W1976499671 @default.
• W2014746306 cites W1979248982 @default.
• W2014746306 cites W1979939908 @default.
• W2014746306 cites W1980006970 @default.
• W2014746306 cites W1982533309 @default.
• W2014746306 cites W1983547607 @default.
• W2014746306 cites W1985214418 @default.
• W2014746306 cites W1986042066 @default.
• W2014746306 cites W1989278050 @default.
• W2014746306 cites W1989741811 @default.
• W2014746306 cites W1990208157 @default.
• W2014746306 cites W1990503433 @default.
• W2014746306 cites W1993900249 @default.
• W2014746306 cites W1993999000 @default.
• W2014746306 cites W1995032262 @default.
• W2014746306 cites W1997070024 @default.
• W2014746306 cites W1997823913 @default.
• W2014746306 cites W2001270915 @default.
• W2014746306 cites W2001686034 @default.
• W2014746306 cites W2003065876 @default.
• W2014746306 cites W2003337288 @default.
• W2014746306 cites W2004166747 @default.
• W2014746306 cites W2004879641 @default.
• W2014746306 cites W2004947655 @default.
• W2014746306 cites W2006180951 @default.
• W2014746306 cites W2010660548 @default.
• W2014746306 cites W2010871087 @default.
• W2014746306 cites W2013236757 @default.
• W2014746306 cites W2014126305 @default.
• W2014746306 cites W2015588760 @default.
• W2014746306 cites W2016445580 @default.
• W2014746306 cites W2016555809 @default.
• W2014746306 cites W2016871614 @default.
• W2014746306 cites W2019342267 @default.
• W2014746306 cites W2019678428 @default.
• W2014746306 cites W2019770227 @default.
• W2014746306 cites W2020213670 @default.
• W2014746306 cites W2022330656 @default.
• W2014746306 cites W2022950330 @default.
• W2014746306 cites W2023119502 @default.
• W2014746306 cites W2023460603 @default.
• W2014746306 cites W2023815846 @default.
• W2014746306 cites W2024355976 @default.
• W2014746306 cites W2025625269 @default.
• W2014746306 cites W2025755976 @default.
• W2014746306 cites W2025883993 @default.
• W2014746306 cites W2026235049 @default.
• W2014746306 cites W2028281685 @default.
• W2014746306 cites W2028380750 @default.
• W2014746306 cites W2028473552 @default.
• W2014746306 cites W2029137635 @default.
• W2014746306 cites W2029905253 @default.
• W2014746306 cites W2030460067 @default.
• W2014746306 cites W2031850965 @default.
• W2014746306 cites W2031904472 @default.
• W2014746306 cites W2032960009 @default.
• W2014746306 cites W2035887397 @default.
• W2014746306 cites W2039665815 @default.
• W2014746306 cites W2040210009 @default.
• W2014746306 cites W2041038474 @default.
• W2014746306 cites W2042617647 @default.
• W2014746306 cites W2042968221 @default.
• W2014746306 cites W2043233303 @default.
• W2014746306 cites W2043334053 @default.
• W2014746306 cites W2046729271 @default.
• W2014746306 cites W2048212133 @default.
• W2014746306 cites W2049801788 @default.
• W2014746306 cites W2052142306 @default.
• W2014746306 cites W2055833644 @default.
• W2014746306 cites W2057249714 @default.
• W2014746306 cites W2057820608 @default.
• W2014746306 cites W2061340462 @default.
• W2014746306 cites W2062488107 @default.
• W2014746306 cites W2062492566 @default.
• W2014746306 cites W2062850882 @default.

• next