Ab initio potential energy and dipole moment surfaces, infrared spectra, and vibrational predissociation dynamics of the 35Cl−⋯H2/D2 complexes

2003 ◽  
Vol 119 (24) ◽  
pp. 12931-12945 ◽  
Author(s):  
A. A. Buchachenko ◽  
T. A. Grinev ◽  
J. Kłos ◽  
E. J. Bieske ◽  
M. M. Szczȩśniak ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Infrared Spectra ◽  
Vibrational Predissociation

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.

scholarly journals Correction: Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe–CS2

RSC Advances ◽  
2019 ◽  
Vol 9 (39) ◽  
pp. 22576-22576
Author(s):  
Miao Qin ◽  
Xiuchan Xiao ◽  
Hua Zhu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Theoretical Calculation ◽  
Infrared Spectra ◽  
Energy Surface

Correction for ‘Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe–CS2’ by Miao Qin et al., RSC Adv., 2019, 9, 20925–20930.

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
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