Matches in SemOpenAlex for { <https://semopenalex.org/work/W2001771353> ?p ?o ?g. }
- W2001771353 abstract "Semi-quartic force fields (QFF) rely on a Taylor-expansion of the multi-dimensional Born-Oppenheimer potential energy surface (PES) and are frequently used within the calculation of anharmonic vibrational frequencies based on 2nd order vibrational perturbation theory (VPT2). As such they are usually determined by differentiation of the electronic energy with respect to the nuclear coordinates. Alternatively, potential energy surfaces can be expanded in terms of multi-mode expansions, which typically do not require any derivative techniques. The computational effort to retrieve QFF from size-reduced multi-mode expansions has been studied and has been compared with standard Taylor-expansions. As multi-mode expansions allow for the convenient introduction of subtle approximations, these will be discussed in some detail. In addition, a preliminary study about the applicability of a generalized Duschinsky transformation to QFFs is provided. This transformation allows for the efficient evaluation of VPT2 frequencies of isotopologues from the PES of the parent compound and thus avoids the recalculation of PESs in different axes systems." @default.
- W2001771353 created "2016-06-24" @default.
- W2001771353 creator A5049337824 @default.
- W2001771353 creator A5059809076 @default.
- W2001771353 date "2015-04-20" @default.
- W2001771353 modified "2023-10-05" @default.
- W2001771353 title "Semi-quartic force fields retrieved from multi-mode expansions: Accuracy, scaling behavior, and approximations" @default.
- W2001771353 cites W1964281997 @default.
- W2001771353 cites W1964315851 @default.
- W2001771353 cites W1966016820 @default.
- W2001771353 cites W1971217538 @default.
- W2001771353 cites W1978347431 @default.
- W2001771353 cites W1978778685 @default.
- W2001771353 cites W1980933619 @default.
- W2001771353 cites W1983194707 @default.
- W2001771353 cites W1983331381 @default.
- W2001771353 cites W1985391085 @default.
- W2001771353 cites W1987122721 @default.
- W2001771353 cites W1991177448 @default.
- W2001771353 cites W1991387063 @default.
- W2001771353 cites W1992346891 @default.
- W2001771353 cites W1994833737 @default.
- W2001771353 cites W2002259635 @default.
- W2001771353 cites W2006869700 @default.
- W2001771353 cites W2007105103 @default.
- W2001771353 cites W2007326226 @default.
- W2001771353 cites W2008828522 @default.
- W2001771353 cites W2010630535 @default.
- W2001771353 cites W2011939287 @default.
- W2001771353 cites W2021324135 @default.
- W2001771353 cites W2022495401 @default.
- W2001771353 cites W2029081237 @default.
- W2001771353 cites W2029695023 @default.
- W2001771353 cites W2031536517 @default.
- W2001771353 cites W2039142889 @default.
- W2001771353 cites W2039791013 @default.
- W2001771353 cites W2044331917 @default.
- W2001771353 cites W2045309789 @default.
- W2001771353 cites W2050341780 @default.
- W2001771353 cites W2057344714 @default.
- W2001771353 cites W2058679885 @default.
- W2001771353 cites W2064670646 @default.
- W2001771353 cites W2066861136 @default.
- W2001771353 cites W2069075205 @default.
- W2001771353 cites W2070089774 @default.
- W2001771353 cites W2072108342 @default.
- W2001771353 cites W2072522281 @default.
- W2001771353 cites W2073125394 @default.
- W2001771353 cites W2075543797 @default.
- W2001771353 cites W2077762688 @default.
- W2001771353 cites W2079755774 @default.
- W2001771353 cites W2080914603 @default.
- W2001771353 cites W2087212232 @default.
- W2001771353 cites W2087310180 @default.
- W2001771353 cites W2090541120 @default.
- W2001771353 cites W2091313897 @default.
- W2001771353 cites W2094657943 @default.
- W2001771353 cites W2095184933 @default.
- W2001771353 cites W2095449268 @default.
- W2001771353 cites W2095538612 @default.
- W2001771353 cites W2101502885 @default.
- W2001771353 cites W2107053834 @default.
- W2001771353 cites W2115813718 @default.
- W2001771353 cites W2122107589 @default.
- W2001771353 cites W2141023043 @default.
- W2001771353 cites W2313806457 @default.
- W2001771353 cites W2319036076 @default.
- W2001771353 cites W4211107502 @default.
- W2001771353 cites W99444395 @default.
- W2001771353 doi "https://doi.org/10.1063/1.4918587" @default.
- W2001771353 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25903877" @default.
- W2001771353 hasPublicationYear "2015" @default.
- W2001771353 type Work @default.
- W2001771353 sameAs 2001771353 @default.
- W2001771353 citedByCount "35" @default.
- W2001771353 countsByYear W20017713532015 @default.
- W2001771353 countsByYear W20017713532016 @default.
- W2001771353 countsByYear W20017713532017 @default.
- W2001771353 countsByYear W20017713532018 @default.
- W2001771353 countsByYear W20017713532019 @default.
- W2001771353 countsByYear W20017713532020 @default.
- W2001771353 countsByYear W20017713532021 @default.
- W2001771353 countsByYear W20017713532022 @default.
- W2001771353 countsByYear W20017713532023 @default.
- W2001771353 crossrefType "journal-article" @default.
- W2001771353 hasAuthorship W2001771353A5049337824 @default.
- W2001771353 hasAuthorship W2001771353A5059809076 @default.
- W2001771353 hasConcept C104317684 @default.
- W2001771353 hasConcept C121332964 @default.
- W2001771353 hasConcept C121864883 @default.
- W2001771353 hasConcept C130432447 @default.
- W2001771353 hasConcept C134306372 @default.
- W2001771353 hasConcept C147597530 @default.
- W2001771353 hasConcept C147724859 @default.
- W2001771353 hasConcept C158946198 @default.
- W2001771353 hasConcept C174256460 @default.
- W2001771353 hasConcept C185592680 @default.
- W2001771353 hasConcept C198394728 @default.
- W2001771353 hasConcept C202444582 @default.
- W2001771353 hasConcept C204241405 @default.