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- W2612648042 abstract "We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine, calculated by Fourier transform of the wavepacket correlation function. It is based on a multiple coherent states approach integrated with monodromy matrix regularization for chaotic dynamics. All four lowest-energy glycine conformers are investigated by means of single-trajectory semiclassical spectra obtained upon classical evolution of on-the-fly trajectories with harmonic zero-point energy. For the most stable conformer I, direct dynamics trajectories are also run for each vibrational mode with energy equal to the first harmonic excitation. An analysis of trajectories evolved up to 50 000 atomic time units demonstrates that, in this time span, conformers II and III can be considered as isolated species, while conformers I and IV show a pretty facile interconversion. Therefore, previous perturbative studies based on the assumption of isolated conformers are often reliable but might be not completely appropriate in the case of conformer IV and conformer I for which interconversion occurs promptly." @default.
- W2612648042 created "2017-05-19" @default.
- W2612648042 creator A5024054901 @default.
- W2612648042 creator A5029027689 @default.
- W2612648042 creator A5030029130 @default.
- W2612648042 date "2017-05-26" @default.
- W2612648042 modified "2023-10-06" @default.
- W2612648042 title "On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum" @default.
- W2612648042 cites W1158182872 @default.
- W2612648042 cites W1498232821 @default.
- W2612648042 cites W1645128811 @default.
- W2612648042 cites W1660541707 @default.
- W2612648042 cites W1849638187 @default.
- W2612648042 cites W1912851049 @default.
- W2612648042 cites W1915613561 @default.
- W2612648042 cites W1963937030 @default.
- W2612648042 cites W1964443055 @default.
- W2612648042 cites W1964882117 @default.
- W2612648042 cites W1965092590 @default.
- W2612648042 cites W1966048890 @default.
- W2612648042 cites W1966700278 @default.
- W2612648042 cites W1968696655 @default.
- W2612648042 cites W1972485561 @default.
- W2612648042 cites W1973620669 @default.
- W2612648042 cites W1978665413 @default.
- W2612648042 cites W1982859863 @default.
- W2612648042 cites W1983494573 @default.
- W2612648042 cites W1983647917 @default.
- W2612648042 cites W1989042586 @default.
- W2612648042 cites W1993692363 @default.
- W2612648042 cites W1998179906 @default.
- W2612648042 cites W1999367826 @default.
- W2612648042 cites W1999496551 @default.
- W2612648042 cites W2001074385 @default.
- W2612648042 cites W2001848578 @default.
- W2612648042 cites W2003501378 @default.
- W2612648042 cites W2003911256 @default.
- W2612648042 cites W2004791789 @default.
- W2612648042 cites W2006069369 @default.
- W2612648042 cites W2006861657 @default.
- W2612648042 cites W2009460404 @default.
- W2612648042 cites W2010499526 @default.
- W2612648042 cites W2011454900 @default.
- W2612648042 cites W2012942365 @default.
- W2612648042 cites W2014067116 @default.
- W2612648042 cites W2015006836 @default.
- W2612648042 cites W2018003390 @default.
- W2612648042 cites W2021896420 @default.
- W2612648042 cites W2022143197 @default.
- W2612648042 cites W2026135109 @default.
- W2612648042 cites W2028174310 @default.
- W2612648042 cites W2029123995 @default.
- W2612648042 cites W2036571792 @default.
- W2612648042 cites W2036644548 @default.
- W2612648042 cites W2037986648 @default.
- W2612648042 cites W2038361649 @default.
- W2612648042 cites W2040783031 @default.
- W2612648042 cites W2041952947 @default.
- W2612648042 cites W2042320891 @default.
- W2612648042 cites W2042951621 @default.
- W2612648042 cites W2044767278 @default.
- W2612648042 cites W2044854635 @default.
- W2612648042 cites W2048967144 @default.
- W2612648042 cites W2051852183 @default.
- W2612648042 cites W2053009674 @default.
- W2612648042 cites W2055940899 @default.
- W2612648042 cites W2056286580 @default.
- W2612648042 cites W2059683656 @default.
- W2612648042 cites W2060557893 @default.
- W2612648042 cites W2062068001 @default.
- W2612648042 cites W2062080047 @default.
- W2612648042 cites W2062980285 @default.
- W2612648042 cites W2063465418 @default.
- W2612648042 cites W2065669515 @default.
- W2612648042 cites W2071248899 @default.
- W2612648042 cites W2071710146 @default.
- W2612648042 cites W2072522281 @default.
- W2612648042 cites W2072780962 @default.
- W2612648042 cites W2073250698 @default.
- W2612648042 cites W2075108683 @default.
- W2612648042 cites W2077419321 @default.
- W2612648042 cites W2084503375 @default.
- W2612648042 cites W2087112723 @default.
- W2612648042 cites W2088184595 @default.
- W2612648042 cites W2094097494 @default.
- W2612648042 cites W2097360929 @default.
- W2612648042 cites W2099142089 @default.
- W2612648042 cites W2123889389 @default.
- W2612648042 cites W2139900290 @default.
- W2612648042 cites W2140381480 @default.
- W2612648042 cites W2143981217 @default.
- W2612648042 cites W2153536282 @default.
- W2612648042 cites W2160665666 @default.
- W2612648042 cites W2165180793 @default.
- W2612648042 cites W2168363308 @default.
- W2612648042 cites W2193809926 @default.
- W2612648042 cites W2291400758 @default.
- W2612648042 cites W2298118070 @default.