Classical estimates of the numbers of normal, local and stochastic states of polyatomic molecules as functions of energy: applications to H/sub 2/O

التفاصيل البيبلوغرافية
العنوان: Classical estimates of the numbers of normal, local and stochastic states of polyatomic molecules as functions of energy: applications to H/sub 2/O
المؤلفون: D.W. Noid, J.T. Muckerman, B.A. Ruf, C.J. Ashton
بيانات النشر: Office of Scientific and Technical Information (OSTI), 1983.
سنة النشر: 1983
مصطلحات موضوعية: Angular momentum, Classical mechanics, Stochastic process, Chemistry, Excited state, Phase space, Quasiperiodic function, Polyatomic ion, Degrees of freedom (physics and chemistry), Atom (order theory)
الوصف: For a general polyatomic molecule, the classical phase space at some fixed energy and angular momentum is divisible into two regimes: a quasiperiodic and a stochastic (or chaotic) regime. In certain molecules - those having symmetrically equivalent X-H bonds, where X is any heavy atom - the classical trajectories comprising the quasiperiodic regime can be subdivided into two classes: normal trajectories, for which the time-averaged amplitudes in all the X-H stretching vibrations are equivalent, and local trajectories, which exhibit a permanent imbalance in the amplitudes of the various X-H stretching vibrations. We report here the development of trajector diagnostics for bound, nonseparable motion to distinguish normal, local, and stochastic types of motion in systems with more than two internal (coordinate) degrees of freedom, and the application of these diagnostics to determine the numbers of normal, local, and stochastic states of a realistic model of nonrotating H/sub 2/O as functions of energy. This application is the first such study for a real polyatomic molecule.
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::4ccffd0ae4f2baa473639308f7053938
https://doi.org/10.2172/6182494
حقوق: OPEN
رقم الأكسشن: edsair.doi...........4ccffd0ae4f2baa473639308f7053938
قاعدة البيانات: OpenAIRE