On the use of nonrigid-molecular symmetry in nuclear motion computations employing a discrete variable representation: A case study of the bending energy levels of C H 5 +

Symmetry-Adapted Ro-vibrational Basis Functions for Variational Nuclear Motion Calculations: TROVE Approach

(2017) Sergei N. Yurchenko et al.   Journal of Chemical Theory and Computation

Searching for new symmetry species of CH5+ – From lines to states without a model

(2017) Stefan Brackertz et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Rovibrational quantum dynamical computations for deuterated isotopologues of the methane–water dimer

(2017) János Sarka et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculated rotation-bending energy levels of CH5+ and a comparison with experiment

(2016) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Interpretation of the vibrational energy level structure of the astructural molecular ion H5+ and all of its deuterated isotopomers

(2016) János Sarka et al.   JOURNAL OF CHEMICAL PHYSICS

Rovibrational transitions of the methane–water dimer from intermolecular quantum dynamical computations

(2016) János Sarka et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Collective Molecular Superrotation: A Model for Extremely Flexible Molecules Applied to Protonated Methane

(2016) Hanno Schmiedt et al.   PHYSICAL REVIEW LETTERS

Understanding nuclear motions in molecules: Derivation of Eckart frame ro-vibrational Hamiltonian operators via a gateway Hamiltonian operator

(2015) Viktor Szalay   JOURNAL OF CHEMICAL PHYSICS

Aspects of the Eckart frame ro-vibrational kinetic energy operator

(2015) Viktor Szalay   JOURNAL OF CHEMICAL PHYSICS

Symmetry of extremely floppy molecules: Molecular states beyond rotation-vibration separation

(2015) Hanno Schmiedt et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame

(2015) Andrey Yachmenev et al.   JOURNAL OF CHEMICAL PHYSICS

First Predictions of Rotationally Resolved Infrared Spectra of Dideuteromethane (12CH2D2) From Potential Energy and Dipole Moment Surfaces

(2015) Michaël Rey et al.   JOURNAL OF PHYSICAL CHEMISTRY A

CH5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule

(2015) Robert Wodraszka et al.   Journal of Physical Chemistry Letters

Modelling rotations, vibrations, and rovibrational couplings in astructural molecules – a case study based on the H+5 molecular ion

(2015) János Sarka et al.   MOLECULAR PHYSICS

Experimental ground-state combination differences of CH5+

(2015) O. Asvany et al.   SCIENCE

Determination of the Eckart molecule-fixed frame by use of the apparatus of quaternion algebra

(2014) Sergey V. Krasnoshchekov et al.   JOURNAL OF CHEMICAL PHYSICS

Adding flexibility to the “particles-on-a-sphere” model for large-amplitude motion: POSflex force field for protonated methane

(2014) Felix Uhl et al.   JOURNAL OF CHEMICAL PHYSICS

Eckart frame vibration-rotation Hamiltonians: Contravariant metric tensor

(2014) Janne Pesonen   JOURNAL OF CHEMICAL PHYSICS

Eckart−Sayvetz conditions revisited

(2014) Viktor Szalay   JOURNAL OF CHEMICAL PHYSICS

Communication: Rigidity of the molecular ion H5+

(2014) Csaba Fábri et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate first-principles calculations for 12CH3D infrared spectra from isotopic and symmetry transformations

(2014) Michaël Rey et al.   JOURNAL OF CHEMICAL PHYSICS

Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach

(2014) Keyvan Sadri et al.   JOURNAL OF CHEMICAL PHYSICS

Computing rovibrational levels of methane with curvilinear internal vibrational coordinates and an Eckart frame

(2013) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates

(2013) Robert Wodraszka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simultaneous Evaluation of Multiple Rotationally Excited States of H3+, H3O+, and CH5+ Using Diffusion Monte Carlo

(2013) Andrew S. Petit et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm−1

(2013) Michaël Rey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunneling of ammonia

(2013) Csaba Fábri et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

The role of axis embedding on rigid rotor decomposition analysis of variational rovibrational wave functions

(2012) Tamás Szidarovszky et al.   JOURNAL OF CHEMICAL PHYSICS

Isotopic Effects on the Dynamics of the CH3+ + H2 → CH5+ → CH3+ + H2 Reaction

(2012) Charlotte E. Hinkle et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparative study of the hypercoordinate carbonium ions and their boron analogs: A challenge for spectroscopists

(2011) Golam Rasul et al.   CHEMICAL PHYSICS LETTERS

Rotating full- and reduced-dimensional quantum chemical models of molecules

(2011) Csaba Fábri et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO

(2011) Csaba Fábri et al.   JOURNAL OF CHEMICAL PHYSICS

The fourth age of quantum chemistry: molecules in motion

(2011) Attila G. Császár et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules

(2010) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum-induced symmetry breaking explains infrared spectra of CH5+ isotopologues

(2010) Sergei D. Ivanov et al.   Nature Chemistry

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Investigations of Mode Mixing in Vibrationally Excited States of CH5+ †

(2009) Charlotte E. Hinkle et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Variationally ComputedT= 300 K Line List for NH3†

(2009) Sergei N. Yurchenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Minimum Energy Path Diffusion Monte Carlo Approach for Investigating Anharmonic Quantum Effects: Applications to the CH3+ + H2 Reaction

(2009) Charlotte E. Hinkle et al.   Journal of Physical Chemistry Letters

Large-amplitude quantum mechanics in polyatomic hydrides. II. A particle-on-a-sphere model for XHn (n=4,5)

(2008) Michael P. Deskevich et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational energy levels of CH5+

(2008) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Characterizing Excited States of CH5+with Diffusion Monte Carlo†

(2008) Charlotte E. Hinkle et al.   JOURNAL OF PHYSICAL CHEMISTRY A