FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1973174645> ?p ?o ?g. }

• W1973174645 abstract "A first principles quantum mechanical calculation of the vibrational energy levels and transition frequencies associated with protons in stoichiometric LiNbO3 single crystal has been carried out. The hydrogen contaminated crystal has been approximated by a model one obtains by translating a supercell, i.e., a cluster of LiNbO3 unit cells containing a single H+ and a Li+ vacancy. Based on the supercell model an approximate Hamiltonian operator describing vibrations of the proton sublattice embedded in the host crystal has been derived. It is further simplified to a sum of uncoupled Hamiltonian operators corresponding to different wave vectors (documentclass[12pt]{minimal}begin{document}$bm {k}$end{document}ks) and each describing vibrations of a quasi-particle (quasi-proton). The three dimensional (3D) Hamiltonian operator of documentclass[12pt]{minimal}begin{document}$bm {k}=bm {0}$end{document}k=0 has been employed to calculate vibrational levels and transition frequencies. The potential energy surface (PES) entering this Hamiltonian operator has been calculated point wise on a large set of grid points by using density functional theory, and an analytical approximation to the PES has been constructed by non-parametric approximation. Then, the nuclear motion Schrödinger equation has been solved by employing the method of discrete variable representation. It has been found that the (quasi-)H+ vibrates in a strongly anharmonic PES. Its vibrations can be described approximately as a stretching, and two orthogonal bending vibrations. The theoretically calculated transition frequencies agree within 1% with those experimentally determined, and they have allowed the assignment of one of the hitherto unassigned bands as a combination of the stretching and the bending of lower fundamental frequency." @default.
• W1973174645 created "2016-06-24" @default.
• W1973174645 creator A5021769293 @default.
• W1973174645 creator A5044908281 @default.
• W1973174645 creator A5060647878 @default.
• W1973174645 creator A5069873930 @default.
• W1973174645 creator A5079387406 @default.
• W1973174645 date "2011-09-22" @default.
• W1973174645 modified "2023-10-18" @default.
• W1973174645 title "Vibrations of H+(D+) in stoichiometric LiNbO3 single crystal" @default.
• W1973174645 cites W1963658762 @default.
• W1973174645 cites W1965560090 @default.
• W1973174645 cites W1968650512 @default.
• W1973174645 cites W1969163958 @default.
• W1973174645 cites W1969373275 @default.
• W1973174645 cites W1970415329 @default.
• W1973174645 cites W1973713887 @default.
• W1973174645 cites W1975324357 @default.
• W1973174645 cites W1979855037 @default.
• W1973174645 cites W1982625855 @default.
• W1973174645 cites W1987891512 @default.
• W1973174645 cites W1988272316 @default.
• W1973174645 cites W1989400383 @default.
• W1973174645 cites W1990372650 @default.
• W1973174645 cites W1992197631 @default.
• W1973174645 cites W1992205779 @default.
• W1973174645 cites W1992527220 @default.
• W1973174645 cites W2000122427 @default.
• W1973174645 cites W2001494546 @default.
• W1973174645 cites W2004449288 @default.
• W1973174645 cites W2005153735 @default.
• W1973174645 cites W2014568912 @default.
• W1973174645 cites W2017257226 @default.
• W1973174645 cites W2017693401 @default.
• W1973174645 cites W2018222774 @default.
• W1973174645 cites W2018486352 @default.
• W1973174645 cites W2019319071 @default.
• W1973174645 cites W2020868600 @default.
• W1973174645 cites W2028378519 @default.
• W1973174645 cites W2031376945 @default.
• W1973174645 cites W2031838912 @default.
• W1973174645 cites W2037487032 @default.
• W1973174645 cites W2042293866 @default.
• W1973174645 cites W2043668260 @default.
• W1973174645 cites W2045735944 @default.
• W1973174645 cites W2052739167 @default.
• W1973174645 cites W2053815810 @default.
• W1973174645 cites W2054453537 @default.
• W1973174645 cites W2057999702 @default.
• W1973174645 cites W2061008691 @default.
• W1973174645 cites W2065117584 @default.
• W1973174645 cites W2066305608 @default.
• W1973174645 cites W2066604597 @default.
• W1973174645 cites W2070089774 @default.
• W1973174645 cites W2070802510 @default.
• W1973174645 cites W2073125394 @default.
• W1973174645 cites W2077157689 @default.
• W1973174645 cites W2080490659 @default.
• W1973174645 cites W2082203595 @default.
• W1973174645 cites W2092196700 @default.
• W1973174645 cites W2092557248 @default.
• W1973174645 cites W2094697017 @default.
• W1973174645 cites W2103138952 @default.
• W1973174645 cites W2104198521 @default.
• W1973174645 cites W2129940009 @default.
• W1973174645 cites W2154349260 @default.
• W1973174645 cites W2237659999 @default.
• W1973174645 cites W3037962747 @default.
• W1973174645 doi "https://doi.org/10.1063/1.3626839" @default.
• W1973174645 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21974529" @default.
• W1973174645 hasPublicationYear "2011" @default.
• W1973174645 type Work @default.
• W1973174645 sameAs 1973174645 @default.
• W1973174645 citedByCount "9" @default.
• W1973174645 countsByYear W19731746452012 @default.
• W1973174645 countsByYear W19731746452013 @default.
• W1973174645 countsByYear W19731746452014 @default.
• W1973174645 countsByYear W19731746452015 @default.
• W1973174645 countsByYear W19731746452017 @default.
• W1973174645 countsByYear W19731746452020 @default.
• W1973174645 countsByYear W19731746452021 @default.
• W1973174645 crossrefType "journal-article" @default.
• W1973174645 hasAuthorship W1973174645A5021769293 @default.
• W1973174645 hasAuthorship W1973174645A5044908281 @default.
• W1973174645 hasAuthorship W1973174645A5060647878 @default.
• W1973174645 hasAuthorship W1973174645A5069873930 @default.
• W1973174645 hasAuthorship W1973174645A5079387406 @default.
• W1973174645 hasConcept C121332964 @default.
• W1973174645 hasConcept C126255220 @default.
• W1973174645 hasConcept C130787639 @default.
• W1973174645 hasConcept C147724859 @default.
• W1973174645 hasConcept C184779094 @default.
• W1973174645 hasConcept C185592680 @default.
• W1973174645 hasConcept C199360897 @default.
• W1973174645 hasConcept C2781285689 @default.
• W1973174645 hasConcept C33923547 @default.
• W1973174645 hasConcept C41008148 @default.
• W1973174645 hasConcept C41999313 @default.
• W1973174645 hasConcept C62520636 @default.
• W1973174645 hasConceptScore W1973174645C121332964 @default.

• next