Matches in SemOpenAlex for { <https://semopenalex.org/work/W2079889314> ?p ?o ?g. }
- W2079889314 endingPage "6239" @default.
- W2079889314 startingPage "6228" @default.
- W2079889314 abstract "Vibrational intensities are calculated for the fundamental and overtone transitions of H2O up to approximately 18 000 cm−1. The intensities are determined from a dipole moment function expanded in the three internal bond coordinates. The expansion coefficients are computed ab initio at the second-order Mo/ller–Plesset level of theory with a 6-311G** basis set. Vibrational wave functions are calculated either from a three-dimensional harmonically coupled anharmonic oscillator (HCAO) model which uses Morse oscillators to represent both the stretches and the bend of H2O, or from a variational calculation employing the best available potential energy surface and an exact kinetic energy operator. To obtain the most meaningful vibrational intensities we define dipole moment components using the Eckart embedding. Both the HCAO and the variational intensities agree quite well with the experimental results, which span eight orders of magnitude. From the calculations we predict that it may be possible to detect as yet unobserved vibrational transitions of H2O." @default.
- W2079889314 created "2016-06-24" @default.
- W2079889314 creator A5001536019 @default.
- W2079889314 creator A5050161073 @default.
- W2079889314 creator A5076033510 @default.
- W2079889314 creator A5078290894 @default.
- W2079889314 creator A5084072571 @default.
- W2079889314 creator A5086485887 @default.
- W2079889314 creator A5091638129 @default.
- W2079889314 date "1994-05-01" @default.
- W2079889314 modified "2023-10-16" @default.
- W2079889314 title "Calculation of vibrational fundamental and overtone band intensities of H<sub>2</sub>O" @default.
- W2079889314 cites W1964086617 @default.
- W2079889314 cites W1965430447 @default.
- W2079889314 cites W1966829843 @default.
- W2079889314 cites W1971568926 @default.
- W2079889314 cites W1972506500 @default.
- W2079889314 cites W1976389500 @default.
- W2079889314 cites W1978089584 @default.
- W2079889314 cites W1980286047 @default.
- W2079889314 cites W1981011727 @default.
- W2079889314 cites W1987003754 @default.
- W2079889314 cites W1988740582 @default.
- W2079889314 cites W1992142866 @default.
- W2079889314 cites W1999705960 @default.
- W2079889314 cites W2000888085 @default.
- W2079889314 cites W2002471871 @default.
- W2079889314 cites W2005669633 @default.
- W2079889314 cites W2006869700 @default.
- W2079889314 cites W2011653151 @default.
- W2079889314 cites W2011656090 @default.
- W2079889314 cites W2013958175 @default.
- W2079889314 cites W2017134237 @default.
- W2079889314 cites W2019437362 @default.
- W2079889314 cites W2026381140 @default.
- W2079889314 cites W2027749550 @default.
- W2079889314 cites W2028331861 @default.
- W2079889314 cites W2030058302 @default.
- W2079889314 cites W2030541533 @default.
- W2079889314 cites W2031461731 @default.
- W2079889314 cites W2038895963 @default.
- W2079889314 cites W2047451043 @default.
- W2079889314 cites W2051486570 @default.
- W2079889314 cites W2054346900 @default.
- W2079889314 cites W2058409945 @default.
- W2079889314 cites W2058454717 @default.
- W2079889314 cites W2064818050 @default.
- W2079889314 cites W2070780695 @default.
- W2079889314 cites W2073219389 @default.
- W2079889314 cites W2074091131 @default.
- W2079889314 cites W2076008011 @default.
- W2079889314 cites W2079358171 @default.
- W2079889314 cites W2083026912 @default.
- W2079889314 cites W2085500143 @default.
- W2079889314 cites W2086616665 @default.
- W2079889314 cites W2092064185 @default.
- W2079889314 cites W2103058519 @default.
- W2079889314 cites W2112057318 @default.
- W2079889314 cites W1994428327 @default.
- W2079889314 doi "https://doi.org/10.1063/1.467086" @default.
- W2079889314 hasPublicationYear "1994" @default.
- W2079889314 type Work @default.
- W2079889314 sameAs 2079889314 @default.
- W2079889314 citedByCount "111" @default.
- W2079889314 countsByYear W20798893142012 @default.
- W2079889314 countsByYear W20798893142013 @default.
- W2079889314 countsByYear W20798893142014 @default.
- W2079889314 countsByYear W20798893142015 @default.
- W2079889314 countsByYear W20798893142016 @default.
- W2079889314 countsByYear W20798893142017 @default.
- W2079889314 countsByYear W20798893142018 @default.
- W2079889314 countsByYear W20798893142019 @default.
- W2079889314 countsByYear W20798893142020 @default.
- W2079889314 countsByYear W20798893142022 @default.
- W2079889314 crossrefType "journal-article" @default.
- W2079889314 hasAuthorship W2079889314A5001536019 @default.
- W2079889314 hasAuthorship W2079889314A5050161073 @default.
- W2079889314 hasAuthorship W2079889314A5076033510 @default.
- W2079889314 hasAuthorship W2079889314A5078290894 @default.
- W2079889314 hasAuthorship W2079889314A5084072571 @default.
- W2079889314 hasAuthorship W2079889314A5086485887 @default.
- W2079889314 hasAuthorship W2079889314A5091638129 @default.
- W2079889314 hasConcept C113603373 @default.
- W2079889314 hasConcept C121332964 @default.
- W2079889314 hasConcept C124806180 @default.
- W2079889314 hasConcept C147724859 @default.
- W2079889314 hasConcept C173523689 @default.
- W2079889314 hasConcept C179254644 @default.
- W2079889314 hasConcept C181500209 @default.
- W2079889314 hasConcept C184779094 @default.
- W2079889314 hasConcept C185592680 @default.
- W2079889314 hasConcept C24123453 @default.
- W2079889314 hasConcept C2781442258 @default.
- W2079889314 hasConcept C32909587 @default.
- W2079889314 hasConcept C38615331 @default.
- W2079889314 hasConcept C41999313 @default.
- W2079889314 hasConcept C4839761 @default.
- W2079889314 hasConcept C62520636 @default.