Matches in SemOpenAlex for { <https://semopenalex.org/work/W2068994416> ?p ?o ?g. }
- W2068994416 abstract "Full-dimensional ab initio potential-energy surface (PES) and dipole moment surface are constructed for a methane molecule at the CCSD(T)/cc-pVTZ and MP2/cc-pVTZ levels of theory, respectively, by the modified Shepard interpolation method based on the fourth-order Taylor expansion [MSI(4th)]. The reference points for the interpolation have been set in the coupling region of CH symmetric and antisymmetric stretching modes so as to reproduce the vibrational energy levels related to CH stretching vibrations. The vibrational configuration-interaction calculations have been performed to obtain the energy levels and the absorption intensities up to 9000cm−1 with the use of MSI(4th)-PES. The calculated fundamental frequencies and low-lying vibrational energy levels show that MSI(4th) is superior to the widely employed quartic force field, giving a better agreement with the experimental values. The absorption bands of overtones as well as combination bands, which are caused by purely anharmonic effects, have been obtained up to 9000cm−1. Strongly coupled states with visible intensity have been found in the 6500–9000cm−1 region where the experimental data are still lacking." @default.
- W2068994416 created "2016-06-24" @default.
- W2068994416 creator A5034117852 @default.
- W2068994416 creator A5047852775 @default.
- W2068994416 creator A5063604930 @default.
- W2068994416 creator A5066955905 @default.
- W2068994416 date "2006-02-10" @default.
- W2068994416 modified "2023-10-02" @default.
- W2068994416 title "Highly accurate potential-energy and dipole moment surfaces for vibrational state calculations of methane" @default.
- W2068994416 cites W1486816649 @default.
- W2068994416 cites W1582303779 @default.
- W2068994416 cites W1964453225 @default.
- W2068994416 cites W1968262900 @default.
- W2068994416 cites W1968450240 @default.
- W2068994416 cites W1968974299 @default.
- W2068994416 cites W1969052657 @default.
- W2068994416 cites W1969827520 @default.
- W2068994416 cites W1976636184 @default.
- W2068994416 cites W1978108417 @default.
- W2068994416 cites W1978371714 @default.
- W2068994416 cites W1981530105 @default.
- W2068994416 cites W1982411131 @default.
- W2068994416 cites W1982695074 @default.
- W2068994416 cites W1983075444 @default.
- W2068994416 cites W1983130592 @default.
- W2068994416 cites W1986499685 @default.
- W2068994416 cites W1986554642 @default.
- W2068994416 cites W1987399251 @default.
- W2068994416 cites W1991071735 @default.
- W2068994416 cites W1991387063 @default.
- W2068994416 cites W1991394389 @default.
- W2068994416 cites W1992466479 @default.
- W2068994416 cites W1997776758 @default.
- W2068994416 cites W2001430323 @default.
- W2068994416 cites W2002249759 @default.
- W2068994416 cites W2007100348 @default.
- W2068994416 cites W2015325351 @default.
- W2068994416 cites W2017243172 @default.
- W2068994416 cites W2021478320 @default.
- W2068994416 cites W2021891874 @default.
- W2068994416 cites W2023150946 @default.
- W2068994416 cites W2023194386 @default.
- W2068994416 cites W2024706020 @default.
- W2068994416 cites W2025607662 @default.
- W2068994416 cites W2026405571 @default.
- W2068994416 cites W2027562246 @default.
- W2068994416 cites W2027860420 @default.
- W2068994416 cites W2032360408 @default.
- W2068994416 cites W2034587418 @default.
- W2068994416 cites W2036553894 @default.
- W2068994416 cites W2037711293 @default.
- W2068994416 cites W2041655210 @default.
- W2068994416 cites W2048715654 @default.
- W2068994416 cites W2055193558 @default.
- W2068994416 cites W2062742078 @default.
- W2068994416 cites W2065660827 @default.
- W2068994416 cites W2066946444 @default.
- W2068994416 cites W2069006374 @default.
- W2068994416 cites W2072031600 @default.
- W2068994416 cites W2077482511 @default.
- W2068994416 cites W2080693683 @default.
- W2068994416 cites W2082867545 @default.
- W2068994416 cites W2083980826 @default.
- W2068994416 cites W2085765555 @default.
- W2068994416 cites W2109829474 @default.
- W2068994416 cites W2160665666 @default.
- W2068994416 cites W2170731021 @default.
- W2068994416 cites W2177252302 @default.
- W2068994416 cites W2399446988 @default.
- W2068994416 cites W4231510425 @default.
- W2068994416 cites W4250319000 @default.
- W2068994416 cites W99444395 @default.
- W2068994416 doi "https://doi.org/10.1063/1.2162891" @default.
- W2068994416 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16483211" @default.
- W2068994416 hasPublicationYear "2006" @default.
- W2068994416 type Work @default.
- W2068994416 sameAs 2068994416 @default.
- W2068994416 citedByCount "38" @default.
- W2068994416 countsByYear W20689944162012 @default.
- W2068994416 countsByYear W20689944162013 @default.
- W2068994416 countsByYear W20689944162014 @default.
- W2068994416 countsByYear W20689944162015 @default.
- W2068994416 countsByYear W20689944162016 @default.
- W2068994416 countsByYear W20689944162018 @default.
- W2068994416 countsByYear W20689944162019 @default.
- W2068994416 crossrefType "journal-article" @default.
- W2068994416 hasAuthorship W2068994416A5034117852 @default.
- W2068994416 hasAuthorship W2068994416A5047852775 @default.
- W2068994416 hasAuthorship W2068994416A5063604930 @default.
- W2068994416 hasAuthorship W2068994416A5066955905 @default.
- W2068994416 hasConcept C121332964 @default.
- W2068994416 hasConcept C125277925 @default.
- W2068994416 hasConcept C130432447 @default.
- W2068994416 hasConcept C147724859 @default.
- W2068994416 hasConcept C167812310 @default.
- W2068994416 hasConcept C173523689 @default.
- W2068994416 hasConcept C178790620 @default.
- W2068994416 hasConcept C179254644 @default.
- W2068994416 hasConcept C181500209 @default.
- W2068994416 hasConcept C183971685 @default.