Tunneling splitting and decay of metastable states in polyatomic molecules: invariant instanton theory.
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Infrared spectra of SF6(-) x HCOOH x Ar(n) (n = 0-2): infrared triggered reaction and Ar-induced reactive inhibition.Theoretical study of proton tunneling in the excited state of tropolone.Semiclassical evaluation of kinetic isotope effects in 13-atomic system.Semiclassical instanton approach to calculation of reaction rate constants in multidimensional chemical systems.Quantum effects and quantum chaos in multidimensional tunneling.Ring-polymer instanton method for calculating tunneling splittings.Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory.An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces.A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water.Efficient algorithms for semiclassical instanton calculations based on discretized path integrals.On the connection of semiclassical instanton theory with Marcus theory for electron transfer in solution.Calculation of chemical reaction rate constants using on-the-fly high level electronic structure computations with account of multidimensional tunneling.Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?Theoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems
P2860
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P2860
Tunneling splitting and decay of metastable states in polyatomic molecules: invariant instanton theory.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on 25 January 2008
@en
vedecký článok
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vetenskaplig artikel
@sv
videnskabelig artikel
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vědecký článek
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name
Tunneling splitting and decay ...... s: invariant instanton theory.
@en
Tunneling splitting and decay ...... s: invariant instanton theory.
@nl
type
label
Tunneling splitting and decay ...... s: invariant instanton theory.
@en
Tunneling splitting and decay ...... s: invariant instanton theory.
@nl
prefLabel
Tunneling splitting and decay ...... s: invariant instanton theory.
@en
Tunneling splitting and decay ...... s: invariant instanton theory.
@nl
P356
P1476
Tunneling splitting and decay ...... s: invariant instanton theory.
@en
P2093
Gennady Mil'nikov
Hiroki Nakamura
P304
P356
10.1039/B712988B
P407
P577
2008-01-25T00:00:00Z