Matches in SemOpenAlex for { <https://semopenalex.org/work/W2950982340> ?p ?o ?g. }
Showing items 1 to 77 of
77
with 100 items per page.
- W2950982340 abstract "We report the large scale calculation of accurate vibrational eigenstates of X state HCN/HNC up to ∼37 000 cm−1. The discrete variable representation‐distributed Gaussian basis (DVR‐DGB) approach is used. In the final major computational step, large dense Hamiltonian matrices (≥11 000 rows or columns) must be diagonalized. The use of new software for out‐of‐core eigenproblems is described in some detail. Representative wave functions of high lying vibrational eigenstates near the isomerization barrier and at energies up to 39 313 cm−1 are presented. Theoretical stimulated emission pumping (SEP) spectra for several initial (A) vibrational states are presented along with calculations of the quantum survival probability for these spectra. The spectra range from being dominated by localized eigenstates to being dominated by delocalized eigenstates, depending on the geometry of each initial state. In addition, time‐dependent expectation values of the coordinates of the evolving wave packet are plotted." @default.
- W2950982340 created "2019-06-27" @default.
- W2950982340 creator A5013015205 @default.
- W2950982340 creator A5017568824 @default.
- W2950982340 creator A5031609794 @default.
- W2950982340 date "2010-08-20" @default.
- W2950982340 modified "2023-09-25" @default.
- W2950982340 title "ChemInform Abstract: Highly Vibrationally Excited HCN/HNC: Eigenvalues, Wave Functions, and Stimulated Emission Pumping Spectra" @default.
- W2950982340 cites W2058952376 @default.
- W2950982340 doi "https://doi.org/10.1002/chin.199332041" @default.
- W2950982340 hasPublicationYear "2010" @default.
- W2950982340 type Work @default.
- W2950982340 sameAs 2950982340 @default.
- W2950982340 citedByCount "0" @default.
- W2950982340 crossrefType "journal-article" @default.
- W2950982340 hasAuthorship W2950982340A5013015205 @default.
- W2950982340 hasAuthorship W2950982340A5017568824 @default.
- W2950982340 hasAuthorship W2950982340A5031609794 @default.
- W2950982340 hasConcept C106978608 @default.
- W2950982340 hasConcept C113603373 @default.
- W2950982340 hasConcept C121332964 @default.
- W2950982340 hasConcept C126255220 @default.
- W2950982340 hasConcept C130787639 @default.
- W2950982340 hasConcept C147597530 @default.
- W2950982340 hasConcept C158693339 @default.
- W2950982340 hasConcept C163716315 @default.
- W2950982340 hasConcept C178790620 @default.
- W2950982340 hasConcept C181500209 @default.
- W2950982340 hasConcept C184779094 @default.
- W2950982340 hasConcept C185592680 @default.
- W2950982340 hasConcept C33923547 @default.
- W2950982340 hasConcept C4839761 @default.
- W2950982340 hasConcept C62520636 @default.
- W2950982340 hasConcept C70050531 @default.
- W2950982340 hasConceptScore W2950982340C106978608 @default.
- W2950982340 hasConceptScore W2950982340C113603373 @default.
- W2950982340 hasConceptScore W2950982340C121332964 @default.
- W2950982340 hasConceptScore W2950982340C126255220 @default.
- W2950982340 hasConceptScore W2950982340C130787639 @default.
- W2950982340 hasConceptScore W2950982340C147597530 @default.
- W2950982340 hasConceptScore W2950982340C158693339 @default.
- W2950982340 hasConceptScore W2950982340C163716315 @default.
- W2950982340 hasConceptScore W2950982340C178790620 @default.
- W2950982340 hasConceptScore W2950982340C181500209 @default.
- W2950982340 hasConceptScore W2950982340C184779094 @default.
- W2950982340 hasConceptScore W2950982340C185592680 @default.
- W2950982340 hasConceptScore W2950982340C33923547 @default.
- W2950982340 hasConceptScore W2950982340C4839761 @default.
- W2950982340 hasConceptScore W2950982340C62520636 @default.
- W2950982340 hasConceptScore W2950982340C70050531 @default.
- W2950982340 hasLocation W29509823401 @default.
- W2950982340 hasOpenAccess W2950982340 @default.
- W2950982340 hasPrimaryLocation W29509823401 @default.
- W2950982340 hasRelatedWork W1641463825 @default.
- W2950982340 hasRelatedWork W1972159704 @default.
- W2950982340 hasRelatedWork W1976509546 @default.
- W2950982340 hasRelatedWork W1989299589 @default.
- W2950982340 hasRelatedWork W1991152821 @default.
- W2950982340 hasRelatedWork W2006051728 @default.
- W2950982340 hasRelatedWork W2016944697 @default.
- W2950982340 hasRelatedWork W2034806106 @default.
- W2950982340 hasRelatedWork W2056774365 @default.
- W2950982340 hasRelatedWork W2058952376 @default.
- W2950982340 hasRelatedWork W2090883604 @default.
- W2950982340 hasRelatedWork W2115011443 @default.
- W2950982340 hasRelatedWork W2178398470 @default.
- W2950982340 hasRelatedWork W2319569256 @default.
- W2950982340 hasRelatedWork W2512682390 @default.
- W2950982340 hasRelatedWork W2590075372 @default.
- W2950982340 hasRelatedWork W2626377821 @default.
- W2950982340 hasRelatedWork W3110849666 @default.
- W2950982340 hasRelatedWork W3197984045 @default.
- W2950982340 hasRelatedWork W44893975 @default.
- W2950982340 isParatext "false" @default.
- W2950982340 isRetracted "false" @default.
- W2950982340 magId "2950982340" @default.
- W2950982340 workType "article" @default.