MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

2014 ◽  
Vol 141 (12) ◽  
pp. 124311 ◽  
Author(s):  
Zahra Homayoon
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ir Spectrum ◽  
Quantum Calculations ◽  
Vibrational Energies

Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces

2018 ◽  
Vol 212 ◽  
pp. 33-49 ◽  
Author(s):  
Chen Qu ◽  
Joel M. Bowman
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ir Spectra ◽  
Ab Initio ◽  
Ir Spectrum ◽  
Quantum Calculation

Full-dimensional (24 modes) quantum calculation of the IR spectrum of (DCOOD)2, and comparison with classical MD one.

Ab Initio Potential Energy and Dipole Moment Surfaces for CS2: Determination of Molecular Vibrational Energies

2012 ◽  
Vol 117 (32) ◽  
pp. 6925-6931 ◽  
Author(s):  
Ekadashi Pradhan ◽  
José-Luis Carreón-Macedo ◽  
Javier E. Cuervo ◽  
Markus Schröder ◽  
Alex Brown
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Vibrational Energies

scholarly journals Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

2018 ◽  
Author(s):  
Marc E. Segovia ◽  
Oscar Ventura
Keyword(s):  
Monte Carlo ◽  
Dipole Moment ◽  
Potential Energy ◽  
Dissociation Energy ◽  
Quantum Monte Carlo ◽  
Density Functional ◽  
Basis Set ◽  
Energy Curve ◽  
Dft Methods ◽  
Trial Wavefunction

<p>Diffusion Monte Carlo (DMC) and Reptation Monte Carlo (RMC) methods, have been applied to study some properties of the NaK molecule. Hartree-Fock (HF), Density Functional (DFT) and single and double configuration interaction (SDCI) wavefunctions with a valence quadruple zeta atomic natural orbital (VQZ/ANO) basis set were used as trial wavefunctions. Values for the potential energy curve, dissociation energy and dipole moment were calculated for all methods and compared with experimental results and previous theoretical derivations. Quantum Monte Carlo (QMC) calculations were shown to be useful methods to recover correlation in NaK, essential to obtain a reasonable description of the molecule. The equilibrium distance—interpolated from the potential energy curves—yield a value of 3.5 Å, in agreement with the experimental value. The dissociation energy, however, is not as good. In this case, a conventional CCSD(T) calculation with an extended aug-pc-4 basis set gives a much better agreement to experiment. On the contrary, the CCSD(T), other MO and DFT methods are not able to reproduce correctly the large dipole moment of this molecule. Even DMC methods with a simple HF trial wavefunction are able to give a better agreement to experiment. RMC methods are even better, and the value obtained with a B3LYP trial wavefunction is very close to the experimental one.</p>

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