Globally accurate potential energy surface for the ground-state HCS(X2A′) and its use in reaction dynamics
نویسندگان
چکیده
A globally accurate many-body expansion potential energy surface is reported for HCS(X2A') by fitting a wealth of accurate ab initio energies calculated at the multireference configuration interaction level using aug-cc-pVQZ and aug-cc-pV5Z basis sets via extrapolation to the complete basis set limit. The topographical features of the present potential energy surface are examined in detail and is in good agreement with the raw ab initio results, as well as other theoretical results available in literatures. By utilizing the potential energy surface of HCS(X2A'), the dynamic studies of the C(3P) + SH(X2Π) → H(2S) + CS(X1∑+) reaction has been carried out using quasi-classical trajectory method.
منابع مشابه
Reaction Dynamics of NH2+OH on an Interpolated Potential Energy Surface
QCT calculations were performed to study the behavior of energized NH2OH formed by association collision of NH2 radical with OH radical. A potential energy surface that describes the behavior of the title reaction has been constructed by interpolation of ab initio data. H2O, HON, HNO, NH3, O, H2NO, cis or trans-HONH, and H products and two vibrationally energized NH2OH and NH3O adducts were obs...
متن کاملEmpirical Potential Energy Curve for the Ground State of CaH from a Multi-isotopologue Direct Potential Fit Analysis
Vibration-rotation and pure rotational data in the X2Σ+ ground state and electronic data from the A2Π – X2Σ+ and B2Σ+ − X2Σ+ transitions of CaH and CaD were used in the quantum-mechanical direct-potential-fit (DPF) analysis to determine an analytic potential energy function for the X2Σ+ ground state of CaH, and a radial correction function for the CaD isotopologue. The potential energy function...
متن کاملPotential energy surface for ground-state H2S via scaling of the external correlation, comparison with extrapolation to complete basis set limit, and use in reaction dynamics.
A global double many-body expansion potential energy surface is reported for the electronic ground state of H2S by fitting accurate ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set, after slightly correcting semiempirically the dynamical correlation by the double many-body expansion-scaled external correlation method. The functio...
متن کاملMicroscopic Parameters in the Excited State of Toluene and Some of Its Haloderavatives
The Ultraviolet-visible (UV) spectra of toluene, ortho-bromo and para-bromo toluene in different solvents have been studied. The electric dipole moments and polarizabilities in the molecular excited electronic states were determined. It was found that the electric dipole moments for the excited states (µ*) and the ground states (µ) of these compounds are equal, and the change in dipole moment i...
متن کاملExcited state intramolecular proton transfer in 1-(trifluoroacetylamino)naphthaquinone: a CASPT2//CASSCF computational studyy
The excited state intramolecular proton transfer (ESIPT) in 1-(trifluoroacetylamino)naphthaquinone (TFNQ) has been investigated using the CASSCF and CASPT2 computational approaches with the 6-31G(d) basis set. The structures and relative energies of critical points along the proton transfer reaction coordinate were optimized and the associated spectroscopic and electrostatic properties obtained...
متن کامل