Variational Calculations of Vibrational Energies and IR Spectra of trans- and cis-HOCO Using New ab Initio Potential Energy and Dipole Moment Surfaces

2012 ◽  
Vol 117 (39) ◽  
pp. 9343-9352 ◽  
Author(s):  
Yimin Wang ◽  
Stuart Carter ◽  
Joel M. Bowman
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ir Spectra ◽  
Ab Initio ◽  
Variational 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.

Vibrational energies of H3+ and Li3+ based on the diatomics-in-molecules potentials

1986 ◽  
Vol 51 (10) ◽  
pp. 2057-2062 ◽  
Author(s):  
Jan Vojtík ◽  
Vladimír Špirko ◽  
Per Jensen
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Vibrational Motion ◽  
Variational Calculations ◽  
Vibrational Energies ◽  
Vibrational Energy Levels ◽  
Energy Surfaces

The present publication reports variational calculations of the vibrational energy levels for H3+, D3+, 6Li3+, and 7Li3+, starting from potential energy surfaces generated by the DIM scheme. The vibrational energies obtained agree semiquantitatively with those based on the best ab initio potentials available. The results seem to indicate that an analogous approach might be useful in describing the vibrational motion of heavier alkali cluster cations A3+.

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

The ab initio surfaces of the potential energy and dipole moment of 1Σg+ CO2. Stretching vibrational states

1989 ◽  
Vol 163 (4-5) ◽  
pp. 381-386 ◽  
Author(s):  
R.J. Rakauskas ◽  
J.K. Šulskus ◽  
S.M. Zavoruev ◽  
V.A. Pivovar
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Vibrational States

Ab Initio Potential Energy and Dipole Moment Surfaces of (H2O)2†

2006 ◽  
Vol 110 (2) ◽  
pp. 445-451 ◽  
Author(s):  
Xinchuan Huang ◽  
Bastiaan J. Braams ◽  
Joel M. Bowman
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio

Ab initio potential energy surface and vibrational energies of Li3−

1997 ◽  
Vol 269 (1-2) ◽  
pp. 138-144 ◽  
Author(s):  
Feng Wang ◽  
Frederick R.W. McCourt ◽  
Ellak I. Von Nagy-Felsobuki
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Vibrational Energies
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