Matches in SemOpenAlex for { <https://semopenalex.org/work/W1992024123> ?p ?o ?g. }
- W1992024123 endingPage "1794" @default.
- W1992024123 startingPage "1769" @default.
- W1992024123 abstract "Relativistic energy corrections which arise from the use of the Dirac-Coulomb Hamiltonian, and the Gaunt and Breit interaction operators, plus Lamb-shift effects have been determined for the global minima of the ground electronic states of C2H6, NH3, H2O, [H,C,N], HNCO, HCOOH, SiC2, SiH− 3, and H2S, and for barrier characteristics for these molecular systems (inversion barrier of NH3 and SiH− 3, barrier to linearity of H2O, H2S, and HNCO, rotational barrier of C2H6, difference between conformations of HCOOH (Z/E) and SiC2 (linear/T-shaped), and isomerization barrier of HCN/HNC). The relativistic calculations performed at the Hartree-Fock and the highly correlated CCSD(T) levels employed a wide variety of basis sets. Comparison of the perturbational and the four-component fully variational results indicate that the Coulomb-Pauli Hamiltonian and the lowest order Hamiltonian of direct perturbation theory (DPT(2)) are highly successful for treating the relativistic energy effects in light molecular systems both at a single point on the potential energy hypersurface and along the surface. Electron correlation contributions to the relativistic corrections are relatively small for the systems studied, and are comparable with the 2-electron Darwin correction. Corrections beyond the Dirac-Coulomb treatment are usually rather small, but may become important for high accuracy ab initio calculations." @default.
- W1992024123 created "2016-06-24" @default.
- W1992024123 creator A5014682778 @default.
- W1992024123 creator A5040357087 @default.
- W1992024123 creator A5047787138 @default.
- W1992024123 creator A5088764108 @default.
- W1992024123 date "2001-11-10" @default.
- W1992024123 modified "2023-10-12" @default.
- W1992024123 title "Anatomy of relativistic energy corrections in light molecular systems" @default.
- W1992024123 cites W1266044461 @default.
- W1992024123 cites W1481889201 @default.
- W1992024123 cites W1516106944 @default.
- W1992024123 cites W1586708757 @default.
- W1992024123 cites W1586841818 @default.
- W1992024123 cites W1663383197 @default.
- W1992024123 cites W1824972175 @default.
- W1992024123 cites W1968346861 @default.
- W1992024123 cites W1969845405 @default.
- W1992024123 cites W1972645301 @default.
- W1992024123 cites W1974834626 @default.
- W1992024123 cites W1975091121 @default.
- W1992024123 cites W1979060024 @default.
- W1992024123 cites W1980933619 @default.
- W1992024123 cites W1986136900 @default.
- W1992024123 cites W1986350436 @default.
- W1992024123 cites W1988994831 @default.
- W1992024123 cites W1990778056 @default.
- W1992024123 cites W1991664366 @default.
- W1992024123 cites W1993831022 @default.
- W1992024123 cites W1994253622 @default.
- W1992024123 cites W1994917514 @default.
- W1992024123 cites W1995113204 @default.
- W1992024123 cites W1997807078 @default.
- W1992024123 cites W1999684739 @default.
- W1992024123 cites W2002018491 @default.
- W1992024123 cites W2002624371 @default.
- W1992024123 cites W2006758591 @default.
- W1992024123 cites W2011351588 @default.
- W1992024123 cites W2011595300 @default.
- W1992024123 cites W2012737856 @default.
- W1992024123 cites W2015265547 @default.
- W1992024123 cites W2016543281 @default.
- W1992024123 cites W2017070208 @default.
- W1992024123 cites W2019605297 @default.
- W1992024123 cites W2023848981 @default.
- W1992024123 cites W2028229378 @default.
- W1992024123 cites W2030186577 @default.
- W1992024123 cites W2030887908 @default.
- W1992024123 cites W2035714481 @default.
- W1992024123 cites W2038152895 @default.
- W1992024123 cites W2039128024 @default.
- W1992024123 cites W2040195084 @default.
- W1992024123 cites W2040872170 @default.
- W1992024123 cites W2040938710 @default.
- W1992024123 cites W2041780481 @default.
- W1992024123 cites W2046465449 @default.
- W1992024123 cites W2047171873 @default.
- W1992024123 cites W2050889869 @default.
- W1992024123 cites W2051805811 @default.
- W1992024123 cites W2052061034 @default.
- W1992024123 cites W2052312990 @default.
- W1992024123 cites W2052549852 @default.
- W1992024123 cites W2053066843 @default.
- W1992024123 cites W2055770627 @default.
- W1992024123 cites W2056113417 @default.
- W1992024123 cites W2058039766 @default.
- W1992024123 cites W2058824352 @default.
- W1992024123 cites W2062582452 @default.
- W1992024123 cites W2064493482 @default.
- W1992024123 cites W2065123209 @default.
- W1992024123 cites W2065487013 @default.
- W1992024123 cites W2065490094 @default.
- W1992024123 cites W2066792607 @default.
- W1992024123 cites W2069006374 @default.
- W1992024123 cites W2071111443 @default.
- W1992024123 cites W2071881395 @default.
- W1992024123 cites W2073500861 @default.
- W1992024123 cites W2073716631 @default.
- W1992024123 cites W2074338403 @default.
- W1992024123 cites W2074499259 @default.
- W1992024123 cites W2075703752 @default.
- W1992024123 cites W2076602978 @default.
- W1992024123 cites W2078057866 @default.
- W1992024123 cites W2078688730 @default.
- W1992024123 cites W2078929937 @default.
- W1992024123 cites W2083102925 @default.
- W1992024123 cites W2083389213 @default.
- W1992024123 cites W2084995601 @default.
- W1992024123 cites W2086160352 @default.
- W1992024123 cites W2086231378 @default.
- W1992024123 cites W2087788670 @default.
- W1992024123 cites W2089224710 @default.
- W1992024123 cites W2093993629 @default.
- W1992024123 cites W2095491745 @default.
- W1992024123 cites W2101741751 @default.
- W1992024123 cites W2102522151 @default.
- W1992024123 cites W2103278141 @default.
- W1992024123 cites W2109624918 @default.