Matches in SemOpenAlex for { <https://semopenalex.org/work/W2103795348> ?p ?o ?g. }
- W2103795348 endingPage "2100" @default.
- W2103795348 startingPage "2100" @default.
- W2103795348 abstract "We present a perspective on the computation and interpretation of force constants at points of symmetry-induced (Jahn-Teller) conical intersection. Our method is based upon the projection of the 'branching space' from the full (3N - 6)-dimensional Hessian for each component of a degenerate electronic state. For Jahn-Teller active molecules, this has the effect of removing the linear Jahn-Teller coupling from all but the interstate coupling and gradient difference vectors. The quadratic coupling constants are determined by the splitting of the harmonic vibrational frequencies within degenerate vibrational normal coordinates of the 'intersection space'. The potential energy surface topology along these normal modes is analogous to the Renner-Teller effect occurring in orbitally degenerate linear molecules. Our methodology gives a straightforward theoretical analysis of the various Jahn-Teller intersections and allows the determination of the seam curvature. Thus, we are in a position to compute the various Jahn-Teller coupling constants, in a particular coordinate system, and in addition to determine the nature of the high-symmetry Jahn-Teller geometry (i.e., minimum or saddle-point on the seam). We illustrate these concepts with various examples of different Jahn-Teller conical intersections in some small molecules." @default.
- W2103795348 created "2016-06-24" @default.
- W2103795348 creator A5018847913 @default.
- W2103795348 creator A5034965615 @default.
- W2103795348 creator A5048465219 @default.
- W2103795348 creator A5073473382 @default.
- W2103795348 creator A5079716594 @default.
- W2103795348 date "2005-01-01" @default.
- W2103795348 modified "2023-10-18" @default.
- W2103795348 title "Conical intersections: A perspective on the computation of spectroscopic Jahn–Teller parameters and the degenerate ‘intersection space’" @default.
- W2103795348 cites W1507471540 @default.
- W2103795348 cites W1615577477 @default.
- W2103795348 cites W1651376552 @default.
- W2103795348 cites W1964643491 @default.
- W2103795348 cites W1968326353 @default.
- W2103795348 cites W1970989767 @default.
- W2103795348 cites W1973920054 @default.
- W2103795348 cites W1980681821 @default.
- W2103795348 cites W1982189167 @default.
- W2103795348 cites W1982368957 @default.
- W2103795348 cites W1987047380 @default.
- W2103795348 cites W1989438870 @default.
- W2103795348 cites W1990735472 @default.
- W2103795348 cites W1993091077 @default.
- W2103795348 cites W1994956487 @default.
- W2103795348 cites W1995146337 @default.
- W2103795348 cites W1995395712 @default.
- W2103795348 cites W1995889451 @default.
- W2103795348 cites W1996590564 @default.
- W2103795348 cites W1999380875 @default.
- W2103795348 cites W1999736705 @default.
- W2103795348 cites W2001305734 @default.
- W2103795348 cites W2001829135 @default.
- W2103795348 cites W2005304360 @default.
- W2103795348 cites W2006546439 @default.
- W2103795348 cites W2007203783 @default.
- W2103795348 cites W2014597311 @default.
- W2103795348 cites W2014685363 @default.
- W2103795348 cites W2016120470 @default.
- W2103795348 cites W2018998026 @default.
- W2103795348 cites W2022553613 @default.
- W2103795348 cites W2024145527 @default.
- W2103795348 cites W2024524738 @default.
- W2103795348 cites W2025940074 @default.
- W2103795348 cites W2026528629 @default.
- W2103795348 cites W2027761270 @default.
- W2103795348 cites W2028585446 @default.
- W2103795348 cites W2034208192 @default.
- W2103795348 cites W2034614224 @default.
- W2103795348 cites W2036301490 @default.
- W2103795348 cites W2042245799 @default.
- W2103795348 cites W2043552344 @default.
- W2103795348 cites W2044217458 @default.
- W2103795348 cites W2045109945 @default.
- W2103795348 cites W2045618201 @default.
- W2103795348 cites W2049321413 @default.
- W2103795348 cites W2053242843 @default.
- W2103795348 cites W2057487897 @default.
- W2103795348 cites W2060871559 @default.
- W2103795348 cites W2064526317 @default.
- W2103795348 cites W2065485159 @default.
- W2103795348 cites W2066198019 @default.
- W2103795348 cites W2069344060 @default.
- W2103795348 cites W2070923238 @default.
- W2103795348 cites W2074581915 @default.
- W2103795348 cites W2080542138 @default.
- W2103795348 cites W2080725525 @default.
- W2103795348 cites W2081102715 @default.
- W2103795348 cites W2083050286 @default.
- W2103795348 cites W2087875621 @default.
- W2103795348 cites W2093867646 @default.
- W2103795348 cites W2094104725 @default.
- W2103795348 cites W2094732274 @default.
- W2103795348 cites W2107178534 @default.
- W2103795348 cites W2127727822 @default.
- W2103795348 cites W2127825460 @default.
- W2103795348 cites W2136552516 @default.
- W2103795348 cites W2146406469 @default.
- W2103795348 cites W2148404159 @default.
- W2103795348 cites W2149191047 @default.
- W2103795348 cites W2168851294 @default.
- W2103795348 cites W2313299643 @default.
- W2103795348 cites W2949431602 @default.
- W2103795348 cites W2950669396 @default.
- W2103795348 cites W2952135764 @default.
- W2103795348 cites W4255763743 @default.
- W2103795348 cites W1967197819 @default.
- W2103795348 doi "https://doi.org/10.1039/b416538a" @default.
- W2103795348 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19791401" @default.
- W2103795348 hasPublicationYear "2005" @default.
- W2103795348 type Work @default.
- W2103795348 sameAs 2103795348 @default.
- W2103795348 citedByCount "68" @default.
- W2103795348 countsByYear W21037953482012 @default.
- W2103795348 countsByYear W21037953482013 @default.
- W2103795348 countsByYear W21037953482014 @default.
- W2103795348 countsByYear W21037953482015 @default.
- W2103795348 countsByYear W21037953482016 @default.