Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC system
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Saddle point localization of molecular wavefunctionsInterpolating moving least-squares methods for fitting potential energy surfaces: computing high-density potential energy surface data from low-density ab initio data points.Interpolating moving least-squares methods for fitting potential energy surfaces: a strategy for efficient automatic data point placement in high dimensions.Isomerization and dissociation dynamics of HCN in a picosecond infrared laser field: a full-dimensional classical study.Spectroscopic characterization of isomerization transition states.Photodissociation of HCN and HNC isomers in the 7-10 eV energy range.Electric and magnetic properties of the four most stable CHNO isomers from ab initio CCSD(T) studies.Pumping and probing vibrational modulated coupled electronic coherence in HCN using short UV fs laser pulses: a 2D quantum nuclear dynamical study.The fourth age of quantum chemistry: molecules in motion.Complete experimental rovibrational eigenenergies of HCN up to 6880 cm(-1) above the ground state.A new ab initio ground-state dipole moment surface for the water molecule.Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation.Quantum Monodromyand Molecular SpectroscopyExoMol line lists – III. An improved hot rotation-vibration line list for HCN and HNCTemperature dependent partition functions and equilibrium constant for HCN and HNCVibrational energies for NH3 based on high level ab initio potential energy surfaces
P2860
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P2860
Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC system
description
im August 2001 veröffentlichter wissenschaftlicher Artikel
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wetenschappelijk artikel
@nl
наукова стаття, опублікована в серпні 2001
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name
Ab initio global potential, di ...... urfaces for the HCN–HNC system
@en
Ab initio global potential, di ...... urfaces for the HCN–HNC system
@nl
type
label
Ab initio global potential, di ...... urfaces for the HCN–HNC system
@en
Ab initio global potential, di ...... urfaces for the HCN–HNC system
@nl
prefLabel
Ab initio global potential, di ...... urfaces for the HCN–HNC system
@en
Ab initio global potential, di ...... urfaces for the HCN–HNC system
@nl
P2093
P2860
P50
P356
P1476
Ab initio global potential, di ...... urfaces for the HCN–HNC system
@en
P2093
Gregory J. Harris
Oleg L. Polyansky
Tanja van Mourik
P2860
P304
P356
10.1063/1.1383586
P407
P577
2001-08-22T00:00:00Z