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

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

An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules

(2015) A. V. Nikitin et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio vibrational energies of methyl chloride

(2015) Alec Owens et al.   JOURNAL OF CHEMICAL PHYSICS

MARVEL analysis of the measured high-resolution spectra of 14NH3

(2015) Afaf R. Al Derzi et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Hybrid variational–perturbation method for calculating ro-vibrational energy levels of polyatomic molecules

(2015) A.I. Pavlyuchko et al.   MOLECULAR PHYSICS

ExoMol line lists – VIII. A variationally computed line list for hot formaldehyde

(2015) Ahmed F. Al-Refaie et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

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

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

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

A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

(2014) Thibault Delahaye et al.   JOURNAL OF CHEMICAL PHYSICS

Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for 32S16O2 up to 8000 cm−1

(2014) David W. Schwenke et al.   JOURNAL OF CHEMICAL PHYSICS

High order dipole moment surfaces of PH3 and ab initio intensity predictions in the Octad range

(2014) A.V. Nikitin et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

High temperature partition functions and thermodynamic data for ammonia and phosphine

(2014) Clara Sousa-Silva et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Reliable infrared line lists for 13 CO2 isotopologues up to E′=18,000cm−1 and 1500K, with line shape parameters

(2014) Xinchuan Huang (黄新川) et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

A hybrid variational–perturbational nuclear motion algorithm

(2014) Csaba Fábri et al.   MOLECULAR PHYSICS

ExoMol line lists – VII. The rotation–vibration spectrum of phosphine up to 1500 K

(2014) Clara Sousa-Silva et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

ExoMol line lists – IV. The rotation–vibration spectrum of methane up to 1500 K

(2014) Sergei N. Yurchenko et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

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

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

Solving the Schroedinger equation using Smolyak interpolants

(2013) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

A computed room temperature line list for phosphine

(2013) Clara Sousa-Silva et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Variational Calculation of Highly Excited Rovibrational Energy Levels of H2O2

(2013) Oleg L. Polyansky 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

First-principles calculations of rovibrational energies, dipole transition intensities and partition function for ethylene using MULTIMODE

(2012) Stuart Carter et al.   JOURNAL OF CHEMICAL PHYSICS

Complete nuclear motion Hamiltonian in the irreducible normal mode tensor operator formalism for the methane molecule

(2012) Michaël Rey et al.   JOURNAL OF CHEMICAL PHYSICS

ExoMol: molecular line lists for exoplanet and other atmospheres

(2012) Jonathan Tennyson et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

A new “spectroscopic” potential energy surface for formaldehyde in its ground electronic state

(2011) Andrey Yachmenev et al.   JOURNAL OF CHEMICAL PHYSICS

Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D

(2011) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Using a pruned basis, a non-product quadrature grid, and the exact Watson normal-coordinate kinetic energy operator to solve the vibrational Schrödinger equation for C2H4

(2011) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections

(2011) Xinchuan Huang et al.   JOURNAL OF CHEMICAL PHYSICS

A variationally computed line list for hot NH3

(2011) S. N. Yurchenko et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: The importance of the large amplitude inversion mode

(2010) Andrey Yachmenev et al.   JOURNAL OF CHEMICAL PHYSICS

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis

(2010) Yohann Scribano et al.   JOURNAL OF CHEMICAL PHYSICS

Torsional energy levels of nitric acid in reduced and full dimensionality with ElVibRot and Tnum

(2010) David Lauvergnat et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A discrete variable representation method for studying the rovibrational quantum dynamics of molecules with more than three atoms

(2009) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules

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

A Variationally ComputedT= 300 K Line List for NH3†

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

Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach

(2009) Fabien Gatti et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Ab initio potential energy surface, electric-dipole moment, polarizability tensor, and theoretical rovibrational spectra in the electronic ground state of

(2008) Sergei N. Yurchenko et al.   CHEMICAL PHYSICS

Numerical integration of exchange-correlation energies and potentials using transformed sparse grids

(2008) Juan I. Rodríguez et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS