FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2015785108> ?p ?o ?g. }

• W2015785108 endingPage "044304" @default.
• W2015785108 startingPage "044304" @default.
• W2015785108 abstract "A valence-only (V) dipole moment surface (DMS) has been computed for water at the internally contracted multireference configuration interaction level using the extended atom-centered correlation-consistent Gaussian basis set aug-cc-pV6Z. Small corrections to these dipole values, resulting from core correlation (C) and relativistic (R) effects, have also been computed and added to the V surface. The resulting DMS surface is hence called CVR. Interestingly, the C and R corrections cancel out each other almost completely over the whole grid of points investigated. The ground-state CVR dipole of H2O16 is 1.8676D. This value compares well with the best ab initio one determined in this study, 1.8539±0.0013D, which in turn agrees well with the measured ground-state dipole moment of water, 1.8546(6)D. Line intensities computed with the help of the CVR DMS shows that the present DMS is highly similar to though slightly more accurate than the best previous DMS of water determined by Schwenke and Partridge [J. Chem. Phys. 113, 16 (2000)]. The influence of the precision of the rovibrational wave functions computed using different potential energy surfaces (PESs) has been investigated and proved to be small, due mostly to the small discrepancies between the best ab initio and empirical PESs of water. Several different measures to test the DMS of water are advanced. The seemingly most sensitive measure is the comparison between the ab initio line intensities and those measured by ultralong pathlength methods which are sensitive to very weak transitions." @default.
• W2015785108 created "2016-06-24" @default.
• W2015785108 creator A5002082143 @default.
• W2015785108 creator A5006069091 @default.
• W2015785108 creator A5043919807 @default.
• W2015785108 creator A5050604856 @default.
• W2015785108 creator A5054283883 @default.
• W2015785108 creator A5058373808 @default.
• W2015785108 creator A5081290379 @default.
• W2015785108 creator A5083421874 @default.
• W2015785108 creator A5087155189 @default.
• W2015785108 creator A5088764108 @default.
• W2015785108 date "2008-01-28" @default.
• W2015785108 modified "2023-09-24" @default.
• W2015785108 title "A new ab initio ground-state dipole moment surface for the water molecule" @default.
• W2015785108 cites W1575702131 @default.
• W2015785108 cites W1965854309 @default.
• W2015785108 cites W1967808293 @default.
• W2015785108 cites W1968996890 @default.
• W2015785108 cites W1969845405 @default.
• W2015785108 cites W1974168383 @default.
• W2015785108 cites W1986350436 @default.
• W2015785108 cites W1987645595 @default.
• W2015785108 cites W1993077801 @default.
• W2015785108 cites W1994253622 @default.
• W2015785108 cites W1994815104 @default.
• W2015785108 cites W1997807078 @default.
• W2015785108 cites W2001539088 @default.
• W2015785108 cites W2002481201 @default.
• W2015785108 cites W2005934781 @default.
• W2015785108 cites W2012558234 @default.
• W2015785108 cites W2019039851 @default.
• W2015785108 cites W2020108286 @default.
• W2015785108 cites W2024149153 @default.
• W2015785108 cites W2026567699 @default.
• W2015785108 cites W2027788820 @default.
• W2015785108 cites W2034025337 @default.
• W2015785108 cites W2034816872 @default.
• W2015785108 cites W2036090188 @default.
• W2015785108 cites W2036572603 @default.
• W2015785108 cites W2043332944 @default.
• W2015785108 cites W2044508390 @default.
• W2015785108 cites W2048311483 @default.
• W2015785108 cites W2050259998 @default.
• W2015785108 cites W2051852529 @default.
• W2015785108 cites W2055879525 @default.
• W2015785108 cites W2061260717 @default.
• W2015785108 cites W2062606596 @default.
• W2015785108 cites W2069006374 @default.
• W2015785108 cites W2069928625 @default.
• W2015785108 cites W2072932875 @default.
• W2015785108 cites W2073027046 @default.
• W2015785108 cites W2074552154 @default.
• W2015785108 cites W2075486066 @default.
• W2015785108 cites W2078057866 @default.
• W2015785108 cites W2081203523 @default.
• W2015785108 cites W2083549372 @default.
• W2015785108 cites W2084995601 @default.
• W2015785108 cites W2088559125 @default.
• W2015785108 cites W2090680056 @default.
• W2015785108 cites W2092064185 @default.
• W2015785108 cites W2096871282 @default.
• W2015785108 cites W2106286784 @default.
• W2015785108 cites W2117818918 @default.
• W2015785108 cites W2119957909 @default.
• W2015785108 cites W2126446411 @default.
• W2015785108 cites W2139332694 @default.
• W2015785108 cites W2145093319 @default.
• W2015785108 cites W2155421289 @default.
• W2015785108 cites W2170742148 @default.
• W2015785108 cites W2171907922 @default.
• W2015785108 cites W2263663339 @default.
• W2015785108 cites W4211105962 @default.
• W2015785108 cites W4238111073 @default.
• W2015785108 cites W4247449907 @default.
• W2015785108 doi "https://doi.org/10.1063/1.2817606" @default.
• W2015785108 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18247946" @default.
• W2015785108 hasPublicationYear "2008" @default.
• W2015785108 type Work @default.
• W2015785108 sameAs 2015785108 @default.
• W2015785108 citedByCount "82" @default.
• W2015785108 countsByYear W20157851082012 @default.
• W2015785108 countsByYear W20157851082013 @default.
• W2015785108 countsByYear W20157851082014 @default.
• W2015785108 countsByYear W20157851082015 @default.
• W2015785108 countsByYear W20157851082016 @default.
• W2015785108 countsByYear W20157851082017 @default.
• W2015785108 countsByYear W20157851082018 @default.
• W2015785108 countsByYear W20157851082019 @default.
• W2015785108 countsByYear W20157851082020 @default.
• W2015785108 countsByYear W20157851082021 @default.
• W2015785108 countsByYear W20157851082022 @default.
• W2015785108 crossrefType "journal-article" @default.
• W2015785108 hasAuthorship W2015785108A5002082143 @default.
• W2015785108 hasAuthorship W2015785108A5006069091 @default.
• W2015785108 hasAuthorship W2015785108A5043919807 @default.
• W2015785108 hasAuthorship W2015785108A5050604856 @default.
• W2015785108 hasAuthorship W2015785108A5054283883 @default.

• next