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- W1994917514 endingPage "9764" @default.
- W1994917514 startingPage "9751" @default.
- W1994917514 abstract "The convergence of ab initio predictions to the one- and n-particle limits has been systematically explored for several conformational energy prototypes: the inversion barriers of ammonia, water, and isocyanic acid, the torsional barrier of ethane, the E/Z rotamer separation of formic acid, and the barrier to linearity of silicon dicarbide. Explicit ab initio results were obtained with atomic-orbital basis sets as large as [7s6p5d4f3g2h1i/6s5p4d3f2g1h] and electron correlation treatments as extensive as fifth-order Mo/ller–Plesset perturbation theory (MP5), the full coupled-cluster method through triple excitations (CCSDT), and Brueckner doubles theory including perturbational corrections for both triple and quadruple excitations [BD(TQ)]. Subsequently, basis set and electron correlation extrapolation schemes were invoked to gauge any further variations in arriving at the ab initio limit. Physical effects which are tacitly neglected in most theoretical work have also been quantified by computations of non-Born–Oppenheimer (BODC), relativistic, and core correlation shifts of relative energies. Instructive conclusions are drawn for the pursuit of spectroscopic accuracy in theoretical conformational analyses, and precise predictions for the key energetic quantities of the molecular prototypes are advanced." @default.
- W1994917514 created "2016-06-24" @default.
- W1994917514 creator A5033633287 @default.
- W1994917514 creator A5077917175 @default.
- W1994917514 creator A5088764108 @default.
- W1994917514 date "1998-06-15" @default.
- W1994917514 modified "2023-10-13" @default.
- W1994917514 title "In pursuit of the<i>ab initio</i>limit for conformational energy prototypes" @default.
- W1994917514 cites W134075816 @default.
- W1994917514 cites W1557916006 @default.
- W1994917514 cites W1564946144 @default.
- W1994917514 cites W1634680806 @default.
- W1994917514 cites W1964205150 @default.
- W1994917514 cites W1965737335 @default.
- W1994917514 cites W1968564443 @default.
- W1994917514 cites W1971063822 @default.
- W1994917514 cites W1973519836 @default.
- W1994917514 cites W1974073737 @default.
- W1994917514 cites W1974636532 @default.
- W1994917514 cites W1975244747 @default.
- W1994917514 cites W1976906974 @default.
- W1994917514 cites W1978824119 @default.
- W1994917514 cites W1978857818 @default.
- W1994917514 cites W1979060024 @default.
- W1994917514 cites W1980933619 @default.
- W1994917514 cites W1980992633 @default.
- W1994917514 cites W1981401219 @default.
- W1994917514 cites W1982572542 @default.
- W1994917514 cites W1982991346 @default.
- W1994917514 cites W1983738730 @default.
- W1994917514 cites W1984051464 @default.
- W1994917514 cites W1984768735 @default.
- W1994917514 cites W1985011686 @default.
- W1994917514 cites W1986350436 @default.
- W1994917514 cites W1986429452 @default.
- W1994917514 cites W1987067390 @default.
- W1994917514 cites W1987357677 @default.
- W1994917514 cites W1987539496 @default.
- W1994917514 cites W1988821379 @default.
- W1994917514 cites W1990598506 @default.
- W1994917514 cites W1993077801 @default.
- W1994917514 cites W1994298443 @default.
- W1994917514 cites W1995910974 @default.
- W1994917514 cites W1996018834 @default.
- W1994917514 cites W1998434228 @default.
- W1994917514 cites W1998763012 @default.
- W1994917514 cites W1999496551 @default.
- W1994917514 cites W2000846623 @default.
- W1994917514 cites W2000888085 @default.
- W1994917514 cites W2001070243 @default.
- W1994917514 cites W2002782616 @default.
- W1994917514 cites W2002835388 @default.
- W1994917514 cites W2003766833 @default.
- W1994917514 cites W2005358078 @default.
- W1994917514 cites W2006204334 @default.
- W1994917514 cites W2006758591 @default.
- W1994917514 cites W2007359941 @default.
- W1994917514 cites W2009839342 @default.
- W1994917514 cites W2010871087 @default.
- W1994917514 cites W2011079470 @default.
- W1994917514 cites W2012352035 @default.
- W1994917514 cites W2012931632 @default.
- W1994917514 cites W2012982996 @default.
- W1994917514 cites W2015508805 @default.
- W1994917514 cites W2015685350 @default.
- W1994917514 cites W2017294235 @default.
- W1994917514 cites W2023207165 @default.
- W1994917514 cites W2023411476 @default.
- W1994917514 cites W2024709639 @default.
- W1994917514 cites W2025186112 @default.
- W1994917514 cites W2025611806 @default.
- W1994917514 cites W2026473737 @default.
- W1994917514 cites W2026567699 @default.
- W1994917514 cites W2029990291 @default.
- W1994917514 cites W2030058302 @default.
- W1994917514 cites W2030193967 @default.
- W1994917514 cites W2033134911 @default.
- W1994917514 cites W2034394863 @default.
- W1994917514 cites W2034585210 @default.
- W1994917514 cites W2035093537 @default.
- W1994917514 cites W2036166425 @default.
- W1994917514 cites W2038618182 @default.
- W1994917514 cites W2041192156 @default.
- W1994917514 cites W2043872204 @default.
- W1994917514 cites W2044507210 @default.
- W1994917514 cites W2044508390 @default.
- W1994917514 cites W2046219521 @default.
- W1994917514 cites W2046840906 @default.
- W1994917514 cites W2047610205 @default.
- W1994917514 cites W2048475040 @default.
- W1994917514 cites W2050217661 @default.
- W1994917514 cites W2051049801 @default.
- W1994917514 cites W2053786923 @default.
- W1994917514 cites W2054877082 @default.
- W1994917514 cites W2054969262 @default.
- W1994917514 cites W2058454717 @default.
- W1994917514 cites W2062855563 @default.
- W1994917514 cites W2063141458 @default.