Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach

Huarte-Larranaga F, Manthe U. Calculating initial-state-selected reaction probabilities from thermal flux eigenstates: A transition-state-based approach. JOURNAL OF CHEMICAL PHYSICS. 2005;123(20):204114.An approach for the calculation of initial-state-selected reaction probabilities utilizing a transition-state view and the multiconfigurational time-dependent Hartree approach is presented. Using flux correlation functions, wave packets located in the transition-state region are constructed and propagated into the asymptotic region to obtain initial-state-selected reaction probabilities. A complete set of reaction probabilities is obtained from a single set of thermal flux eigenstates. Concepts previously applied with success to the calculation of k(T) or N(E) are transferred to the calculation of state-selected probabilities. The benchmark H+H-2 (J=0) reaction on the LSTH potential-energy surface is used to test the reliability of this approach. (c) 2005 American Institute of Physics

Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate

Huarte-Larranaga F, Manthe U. Full dimensional quantum calculations of the CH4+H -> CH3+H-2 reaction rate. JOURNAL OF CHEMICAL PHYSICS. 2000;113(13): 5115

Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation

Manthe U, Huarte-Larranaga F. Partition functions for reaction rate calculations: statistical sampling and MCTDH propagation. CHEMICAL PHYSICS LETTERS. 2001;349(3-4):321-328

Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval

Huarte-Larranaga F, Manthe U. Vibrational excitation in the transition state: The CH4+H -> CH3+H2 reaction rate constant in an extended temperature interval. JOURNAL OF CHEMICAL PHYSICS. 2002;116(7):2863-2869

Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3

Huarte-Larranaga F, Manthe U. Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4-> OH+CH3. JOURNAL OF CHEMICAL PHYSICS. 2002;117(10):4635-4638

Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations

Huarte-Larranaga F, Manthe U. Quantum dynamics of the CH4+H -> CH3+H2 reaction: Full-dimensional and reduced dimensionality rate constant calculations. JOURNAL OF PHYSICAL CHEMISTRY A. 2001;105(12):2522-2529

Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results

Huarte-Larranaga F, Manthe U. Quantum mechanical calculation of the OH+HCl -> H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J-shifting results. JOURNAL OF CHEMICAL PHYSICS. 2003;118(18):8261-8267

Coupled-channel statistical theory of the N(D-2)+H-2 and O(D-1)+H-2 insertion reactions

A detailed statistical theory of atom-diatom insertion reactions is derived by combining the early statistical ideas of Pechukas and Light with the coupled-channel capture theory of Clary and Henshaw. The theory is applied to the N(2D)+H2 and O(1D)+H2 reactions and found to give results in good agreement with the exact quantum mechanical integral cross sections reported recently by Honvault and Launay. © 2001 Elsevier Science B.V

The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction

Bowman JM, Wang DY, Huang XC, Huarte-Larranaga F, Manthe U. The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4 -> H2+CH3 reaction. JOURNAL OF CHEMICAL PHYSICS. 2001;114(21):9683-9684