FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2149380044> ?p ?o ?g. }

• W2149380044 endingPage "7285" @default.
• W2149380044 startingPage "7263" @default.
• W2149380044 abstract "We present a new approach towards electroweak quantum chemistry including the parity violating weak nuclear force. After introducing the ground work of electroweak quantum chemical perturbation theory to calculate parity violating potentials, Epv, we present specifically a CIS-RHF method (configuration interaction singles—restricted Hartree–Fock). The method is compared to the previously established and widely used SDE-RHF method for calculations of Epv [single determinant excitations—restricted Hartree–Fock, R. A. Hegstrom, D. W. Rein, and P. G. H. Sandars, J. Chem. Phys. 73, 2329 (1980)]. It is demonstrated that the new CIS-RHF method can lead to values of Epv which are more than an order of magnitude larger than those obtained with SDE-RHF (for example in H2O2, where the new maximum value is Epv=3.7×10−19Eh). Furthermore, the importance of the tensor character of Epv is outlined by showing that the components of the trace of this tensor Epvxx+Epvyy+Epvzz=Epv evolve essentially independently from each other in magnitude and sign as functions of molecular structure and computational method. The total Epv results thus as a remainder after substantial mutual cancellation of these components. This finding explains the phenomenon of zero total Epv at chiral geometries, whereas the individual tensor components remain nonzero. We present systematic investigations of parity violating potentials as a function of structure for H2O2, H2S2, N2O4, C2H2, C2H4, C2H6, CH4, and alanine. The effect of nuclear charge Z is investigated for the pair H2O2 and H2S2 and a power law Z3+δ (δ≈1.5) for the enhancement of Epvii can be established with significance for the individual tensor components (i=x,y, or z), whereas just considering the total Epv would be misleading in analyzing the Z dependence. Contributions of hydrogen atoms to Epv are estimated and found to be orders of magnitude lower than those of the heavier atoms mentioned. The results are discussed in relation to a possible spectroscopic experiment to measure ΔEpv=2Epv in enantiomers of chiral molecules and in relation to various hypotheses for the origin of nature of homochirality in chemical evolution." @default.
• W2149380044 created "2016-06-24" @default.
• W2149380044 creator A5004104096 @default.
• W2149380044 creator A5015213930 @default.
• W2149380044 creator A5043072345 @default.
• W2149380044 date "1998-11-01" @default.
• W2149380044 modified "2023-10-16" @default.
• W2149380044 title "<i>Ab initio</i> calculation of molecular energies including parity violating interactions" @default.
• W2149380044 cites W1963591698 @default.
• W2149380044 cites W1970504952 @default.
• W2149380044 cites W1975608910 @default.
• W2149380044 cites W1987059638 @default.
• W2149380044 cites W1991828094 @default.
• W2149380044 cites W1994074197 @default.
• W2149380044 cites W1999034764 @default.
• W2149380044 cites W2000237946 @default.
• W2149380044 cites W2000357038 @default.
• W2149380044 cites W2002200302 @default.
• W2149380044 cites W2003383355 @default.
• W2149380044 cites W2005065400 @default.
• W2149380044 cites W2006947798 @default.
• W2149380044 cites W2011715712 @default.
• W2149380044 cites W2012691684 @default.
• W2149380044 cites W2018953285 @default.
• W2149380044 cites W2023269195 @default.
• W2149380044 cites W2025052234 @default.
• W2149380044 cites W2030818780 @default.
• W2149380044 cites W2032401792 @default.
• W2149380044 cites W2033169157 @default.
• W2149380044 cites W2033189992 @default.
• W2149380044 cites W2034197707 @default.
• W2149380044 cites W2035706953 @default.
• W2149380044 cites W2044217759 @default.
• W2149380044 cites W2044989590 @default.
• W2149380044 cites W2047522201 @default.
• W2149380044 cites W2049123496 @default.
• W2149380044 cites W2049278118 @default.
• W2149380044 cites W2051229577 @default.
• W2149380044 cites W2052079677 @default.
• W2149380044 cites W2054881518 @default.
• W2149380044 cites W2057094187 @default.
• W2149380044 cites W2057208203 @default.
• W2149380044 cites W2057845540 @default.
• W2149380044 cites W2062340785 @default.
• W2149380044 cites W2064623756 @default.
• W2149380044 cites W2068244854 @default.
• W2149380044 cites W2068661550 @default.
• W2149380044 cites W2069090068 @default.
• W2149380044 cites W2070151728 @default.
• W2149380044 cites W2075985709 @default.
• W2149380044 cites W2076331865 @default.
• W2149380044 cites W2076534076 @default.
• W2149380044 cites W2078147173 @default.
• W2149380044 cites W2078230241 @default.
• W2149380044 cites W2079622241 @default.
• W2149380044 cites W2082196876 @default.
• W2149380044 cites W2085322280 @default.
• W2149380044 cites W2088228315 @default.
• W2149380044 cites W2093351228 @default.
• W2149380044 cites W2094879703 @default.
• W2149380044 cites W2099018748 @default.
• W2149380044 cites W2112479482 @default.
• W2149380044 cites W2116072979 @default.
• W2149380044 cites W2118312292 @default.
• W2149380044 cites W2118945677 @default.
• W2149380044 cites W2122354173 @default.
• W2149380044 cites W2153993178 @default.
• W2149380044 cites W2157338954 @default.
• W2149380044 cites W2158610449 @default.
• W2149380044 cites W2160214518 @default.
• W2149380044 cites W2171183130 @default.
• W2149380044 cites W2229720163 @default.
• W2149380044 cites W2232454336 @default.
• W2149380044 cites W2321455730 @default.
• W2149380044 cites W2806701483 @default.
• W2149380044 cites W2950497042 @default.
• W2149380044 cites W3004818587 @default.
• W2149380044 cites W3005445942 @default.
• W2149380044 cites W4230151690 @default.
• W2149380044 cites W4231792496 @default.
• W2149380044 cites W4244298912 @default.
• W2149380044 cites W4246174304 @default.
• W2149380044 cites W4252598364 @default.
• W2149380044 doi "https://doi.org/10.1063/1.477360" @default.
• W2149380044 hasPublicationYear "1998" @default.
• W2149380044 type Work @default.
• W2149380044 sameAs 2149380044 @default.
• W2149380044 citedByCount "150" @default.
• W2149380044 countsByYear W21493800442012 @default.
• W2149380044 countsByYear W21493800442013 @default.
• W2149380044 countsByYear W21493800442014 @default.
• W2149380044 countsByYear W21493800442015 @default.
• W2149380044 countsByYear W21493800442016 @default.
• W2149380044 countsByYear W21493800442017 @default.
• W2149380044 countsByYear W21493800442018 @default.
• W2149380044 countsByYear W21493800442019 @default.
• W2149380044 countsByYear W21493800442020 @default.
• W2149380044 countsByYear W21493800442021 @default.

• next