FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2034943371> ?p ?o ?g. }

• W2034943371 endingPage "733" @default.
• W2034943371 startingPage "724" @default.
• W2034943371 abstract "We present a new parameterization for calculating class IV charges for molecules containing H, C, N, O, F, Si, P, S, Cl, Br, and I from wave functions calculated at the intermediate-neglect-ofdifferential-overlap-for-spectroscopy (INDO/S) level. First we readjust the oxygen parameters in INDO/S on the basis of electronic excitation energies; this yields a new set of parameters called INDO/S2. Then we parameterize the charge model. The new model, called charge model 2 for INDO/S2 (CM2/INDO/S2), is parameterized against the most accurate available data from both ab initio and experimental sources for dipole moments of ground and excited electronic states. For a training set containing 211 dipole moments of molecules in their ground states and 33 dipole moments of molecules in their first excited states, the CM2/INDO/S2 model leads to a root-mean-square (rms) error in dipole moments of 0.26 D for ground states and 0.40 D for the excited states. The new model, INDO/S2 with CM2, systematically improves the n→π* excitation energies and the dipole moments of the excited states of carbonyl compounds. We also parameterized a CM2 model for the standard INDO/S model (CM2/INDO/S), which predicts quite accurate dipole moments for ground states with an rms error of 0.24 D." @default.
• W2034943371 created "2016-06-24" @default.
• W2034943371 creator A5048985028 @default.
• W2034943371 creator A5061717048 @default.
• W2034943371 creator A5067315538 @default.
• W2034943371 creator A5088068064 @default.
• W2034943371 date "1999-01-08" @default.
• W2034943371 modified "2023-09-27" @default.
• W2034943371 title "A class IV charge model for molecular excited states" @default.
• W2034943371 cites W1497692293 @default.
• W2034943371 cites W1549999893 @default.
• W2034943371 cites W1577542700 @default.
• W2034943371 cites W1582870341 @default.
• W2034943371 cites W1631181814 @default.
• W2034943371 cites W1650728208 @default.
• W2034943371 cites W1656365979 @default.
• W2034943371 cites W1965167841 @default.
• W2034943371 cites W1966374598 @default.
• W2034943371 cites W1967109287 @default.
• W2034943371 cites W1967907933 @default.
• W2034943371 cites W1968226184 @default.
• W2034943371 cites W1969470699 @default.
• W2034943371 cites W1970015315 @default.
• W2034943371 cites W1970803941 @default.
• W2034943371 cites W1971103876 @default.
• W2034943371 cites W1973988251 @default.
• W2034943371 cites W1976085322 @default.
• W2034943371 cites W1977160384 @default.
• W2034943371 cites W1977681367 @default.
• W2034943371 cites W1980456696 @default.
• W2034943371 cites W1981019729 @default.
• W2034943371 cites W1981986751 @default.
• W2034943371 cites W1988755570 @default.
• W2034943371 cites W1995247567 @default.
• W2034943371 cites W1996786961 @default.
• W2034943371 cites W2000872531 @default.
• W2034943371 cites W2005695502 @default.
• W2034943371 cites W2006301525 @default.
• W2034943371 cites W2008924569 @default.
• W2034943371 cites W2011265923 @default.
• W2034943371 cites W2012803168 @default.
• W2034943371 cites W2023065953 @default.
• W2034943371 cites W2023150232 @default.
• W2034943371 cites W2023271753 @default.
• W2034943371 cites W2025447635 @default.
• W2034943371 cites W2025620951 @default.
• W2034943371 cites W2026559115 @default.
• W2034943371 cites W2031170259 @default.
• W2034943371 cites W2037019568 @default.
• W2034943371 cites W2038804101 @default.
• W2034943371 cites W2044393316 @default.
• W2034943371 cites W2049688388 @default.
• W2034943371 cites W2050831774 @default.
• W2034943371 cites W2052385604 @default.
• W2034943371 cites W2052404734 @default.
• W2034943371 cites W2056234277 @default.
• W2034943371 cites W2061118151 @default.
• W2034943371 cites W2062639295 @default.
• W2034943371 cites W2064315657 @default.
• W2034943371 cites W2067640711 @default.
• W2034943371 cites W2068506930 @default.
• W2034943371 cites W2072687227 @default.
• W2034943371 cites W2072873159 @default.
• W2034943371 cites W2074903124 @default.
• W2034943371 cites W2075756939 @default.
• W2034943371 cites W2076970831 @default.
• W2034943371 cites W2077973224 @default.
• W2034943371 cites W2081396007 @default.
• W2034943371 cites W2083805275 @default.
• W2034943371 cites W2084135044 @default.
• W2034943371 cites W2086957099 @default.
• W2034943371 cites W2087276902 @default.
• W2034943371 cites W2093392095 @default.
• W2034943371 cites W2093467736 @default.
• W2034943371 cites W2095315719 @default.
• W2034943371 cites W2105564187 @default.
• W2034943371 cites W2107439114 @default.
• W2034943371 cites W2113069681 @default.
• W2034943371 cites W2117894566 @default.
• W2034943371 cites W2137056475 @default.
• W2034943371 cites W2143981217 @default.
• W2034943371 cites W2145725468 @default.
• W2034943371 cites W2155358697 @default.
• W2034943371 cites W2314546192 @default.
• W2034943371 cites W2322604635 @default.
• W2034943371 cites W2330183921 @default.
• W2034943371 cites W2460254213 @default.
• W2034943371 cites W2949291486 @default.
• W2034943371 cites W3005222953 @default.
• W2034943371 cites W2038779650 @default.
• W2034943371 doi "https://doi.org/10.1063/1.478180" @default.
• W2034943371 hasPublicationYear "1999" @default.
• W2034943371 type Work @default.
• W2034943371 sameAs 2034943371 @default.
• W2034943371 citedByCount "47" @default.
• W2034943371 countsByYear W20349433712012 @default.
• W2034943371 countsByYear W20349433712013 @default.
• W2034943371 countsByYear W20349433712014 @default.

• next