Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023162136> ?p ?o ?g. }
- W2023162136 endingPage "6194" @default.
- W2023162136 startingPage "6175" @default.
- W2023162136 abstract "Recent testing of a discrete variable representation (DVR) Lanczos product-basis method to calculate polyatomic vibrational energy levels [M. J. Bramley and T. Carrington, J. Chem. Phys. 99, 8519 (1993)] suggested that, for increasingly floppy molecules, its efficiency will be increasingly competitive with that of contracted-basis explicit-diagonalization methods if one can overcome the problem of poor Lanczos convergence caused by kinetic energy singularities. This may be accomplished through the realization that nondirect product finite basis representations (FBRs) (and the related DVRs) can be used efficiently in dynamics calculations for which the rate-determining step is the evaluation of Hamiltonian matrix–vector products, as is the case with Lanczos recursion [J. W. Tromp and G. C. Corey, J. Chem. Phys. (to be submitted); D. Lemoine and G. C. Corey, J. Chem. Phys. (to be published)]. A synthesis of these two procedures provides a near-optimally efficient variational vibrational method for molecules for which good basis contraction schemes cannot be designed, and for which the inevitable coordinate singularities require ideally a nondirect product basis. To substantiate this claim, we have performed hybrid DVR/FBR Lanczos calculations of vibrational energies of the classic floppy triatomic molecule H+3 up to near dissociation with unprecedently good convergence and unprecedently low computational cost." @default.
- W2023162136 created "2016-06-24" @default.
- W2023162136 creator A5008099591 @default.
- W2023162136 creator A5032161880 @default.
- W2023162136 creator A5051118529 @default.
- W2023162136 creator A5086485887 @default.
- W2023162136 date "1994-05-01" @default.
- W2023162136 modified "2023-10-03" @default.
- W2023162136 title "Efficient calculation of highly excited vibrational energy levels of floppy molecules: The band origins of H+3 up to 35 000 cm−1" @default.
- W2023162136 cites W1965026989 @default.
- W2023162136 cites W1965472918 @default.
- W2023162136 cites W1967442207 @default.
- W2023162136 cites W1971568926 @default.
- W2023162136 cites W1977287286 @default.
- W2023162136 cites W1979696579 @default.
- W2023162136 cites W1980036476 @default.
- W2023162136 cites W1985020534 @default.
- W2023162136 cites W1985198358 @default.
- W2023162136 cites W1989188476 @default.
- W2023162136 cites W1991617750 @default.
- W2023162136 cites W1992781864 @default.
- W2023162136 cites W1996739787 @default.
- W2023162136 cites W2000961515 @default.
- W2023162136 cites W2010216141 @default.
- W2023162136 cites W2011324528 @default.
- W2023162136 cites W2020328455 @default.
- W2023162136 cites W2021299833 @default.
- W2023162136 cites W2032658324 @default.
- W2023162136 cites W2035866264 @default.
- W2023162136 cites W2038307887 @default.
- W2023162136 cites W2040871259 @default.
- W2023162136 cites W2060238529 @default.
- W2023162136 cites W2060339478 @default.
- W2023162136 cites W2063860975 @default.
- W2023162136 cites W2067753891 @default.
- W2023162136 cites W2072636333 @default.
- W2023162136 cites W2073125394 @default.
- W2023162136 cites W2075802156 @default.
- W2023162136 cites W2077180282 @default.
- W2023162136 cites W2081836796 @default.
- W2023162136 cites W2087225946 @default.
- W2023162136 cites W2089468051 @default.
- W2023162136 cites W2090845443 @default.
- W2023162136 cites W2090883604 @default.
- W2023162136 cites W2092064185 @default.
- W2023162136 cites W2094706090 @default.
- W2023162136 cites W2095733121 @default.
- W2023162136 cites W2169555417 @default.
- W2023162136 cites W2528984767 @default.
- W2023162136 cites W36480854 @default.
- W2023162136 doi "https://doi.org/10.1063/1.467273" @default.
- W2023162136 hasPublicationYear "1994" @default.
- W2023162136 type Work @default.
- W2023162136 sameAs 2023162136 @default.
- W2023162136 citedByCount "199" @default.
- W2023162136 countsByYear W20231621362012 @default.
- W2023162136 countsByYear W20231621362013 @default.
- W2023162136 countsByYear W20231621362014 @default.
- W2023162136 countsByYear W20231621362015 @default.
- W2023162136 countsByYear W20231621362016 @default.
- W2023162136 countsByYear W20231621362017 @default.
- W2023162136 countsByYear W20231621362018 @default.
- W2023162136 countsByYear W20231621362019 @default.
- W2023162136 countsByYear W20231621362020 @default.
- W2023162136 countsByYear W20231621362021 @default.
- W2023162136 countsByYear W20231621362022 @default.
- W2023162136 countsByYear W20231621362023 @default.
- W2023162136 crossrefType "journal-article" @default.
- W2023162136 hasAuthorship W2023162136A5008099591 @default.
- W2023162136 hasAuthorship W2023162136A5032161880 @default.
- W2023162136 hasAuthorship W2023162136A5051118529 @default.
- W2023162136 hasAuthorship W2023162136A5086485887 @default.
- W2023162136 hasConcept C102931765 @default.
- W2023162136 hasConcept C119256216 @default.
- W2023162136 hasConcept C121332964 @default.
- W2023162136 hasConcept C12426560 @default.
- W2023162136 hasConcept C126255220 @default.
- W2023162136 hasConcept C12843 @default.
- W2023162136 hasConcept C130787639 @default.
- W2023162136 hasConcept C135889238 @default.
- W2023162136 hasConcept C147597530 @default.
- W2023162136 hasConcept C147789679 @default.
- W2023162136 hasConcept C158693339 @default.
- W2023162136 hasConcept C181500209 @default.
- W2023162136 hasConcept C184779094 @default.
- W2023162136 hasConcept C185592680 @default.
- W2023162136 hasConcept C2524010 @default.
- W2023162136 hasConcept C32909587 @default.
- W2023162136 hasConcept C33923547 @default.
- W2023162136 hasConcept C62520636 @default.
- W2023162136 hasConcept C66594872 @default.
- W2023162136 hasConceptScore W2023162136C102931765 @default.
- W2023162136 hasConceptScore W2023162136C119256216 @default.
- W2023162136 hasConceptScore W2023162136C121332964 @default.
- W2023162136 hasConceptScore W2023162136C12426560 @default.
- W2023162136 hasConceptScore W2023162136C126255220 @default.
- W2023162136 hasConceptScore W2023162136C12843 @default.
- W2023162136 hasConceptScore W2023162136C130787639 @default.