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Vibrational control of bimolecular reactions with methane by mode, bond, and stereo selectivity
Vibrational motions of a polyatomic molecule are multifold and can be as simple as stretches
or bends or as complex as concerted motions of many atoms. Different modes of excitation …
or bends or as complex as concerted motions of many atoms. Different modes of excitation …
Fundamental mechanisms for molecular energy conversion and chemical reactions at surfaces
The dream of theoretical surface chemistry is to predict the outcome of reactions in order to
find the ideal catalyst for a certain application. Having a working ab initio theory in hand …
find the ideal catalyst for a certain application. Having a working ab initio theory in hand …
High-order contact transformations of molecular Hamiltonians: general approach, fast computational algorithm and convergence of ro-vibrational polyad models
The paper describes methods and fast computational algorithm for building effective
Hamiltonians in molecular physics using perturbative approach. Separations of fast and …
Hamiltonians in molecular physics using perturbative approach. Separations of fast and …
Chemically accurate simulation of a polyatomic molecule-metal surface reaction
Although important to heterogeneous catalysis, the ability to accurately model reactions of
polyatomic molecules with metal surfaces has not kept pace with developments in gas …
polyatomic molecules with metal surfaces has not kept pace with developments in gas …
A contracted basis-Lanczos calculation of vibrational levels of methane: Solving the Schrödinger equation in nine dimensions
We present a contracted basis-iterative method for calculating numerically exact vibrational
energy levels of methane (a 9D calculation). The basis functions we use are products of …
energy levels of methane (a 9D calculation). The basis functions we use are products of …
Accurate spectroscopic models for methane polyads derived from a potential energy surface using high-order contact transformations
A new spectroscopic model is developed for theoretical predictions of vibration–rotation line
positions and line intensities of the methane molecule. Resonance coupling parameters of …
positions and line intensities of the methane molecule. Resonance coupling parameters of …
Survey of the high resolution infrared spectrum of methane (12CH4 and 13CH4): Partial vibrational assignment extended towards 12 000 cm− 1
ON Ulenikov, ES Bekhtereva, S Albert… - The Journal of …, 2014 - pubs.aip.org
We have recorded the complete infrared spectrum of methane 12 CH 4 and its second most
abundant isotopomer 13 CH 4 extending from the fundamental range starting at 1000 cm− 1 …
abundant isotopomer 13 CH 4 extending from the fundamental range starting at 1000 cm− 1 …
First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm− 1
We report global calculations of rovibrational spectra and dipole transition intensities of
methane using our recent ab initio dipole moment and potential surfaces [Nikitin et al …
methane using our recent ab initio dipole moment and potential surfaces [Nikitin et al …
Complete nuclear motion Hamiltonian in the irreducible normal mode tensor operator formalism for the methane molecule
A rovibrational model based on the normal-mode complete nuclear Hamiltonian is applied
to methane using our recent potential energy surface [AV Nikitin, M. Rey, and Vl. G …
to methane using our recent potential energy surface [AV Nikitin, M. Rey, and Vl. G …
State-Resolved Reactivity of CH4(2ν3) on Pt(111) and Ni(111): Effects of Barrier Height and Transition State Location
Quantum state-resolved sticking coefficients on Pt (111) and Ni (111) surfaces have been
measured for CH4 excited to the first overtone of the antisymmetric C− H stretch (2ν3) at well …
measured for CH4 excited to the first overtone of the antisymmetric C− H stretch (2ν3) at well …