Calculation and fitting of potential energy and dipole moment surfaces for the water molecule: Fully ab initio determination of vibrational transition energies and band intensities

1997 ◽  
Vol 106 (21) ◽  
pp. 8733-8745 ◽  
Author(s):  
Gary S. Kedziora ◽  
Isaiah Shavitt
Keyword(s):  
Dipole Moment ◽  
Water Molecule ◽  
Potential Energy ◽  
Ab Initio ◽  
Vibrational Transition ◽  
Transition Energies

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 A new ab initio ground-state dipole moment surface for the water molecule

2008 ◽  
Vol 128 (4) ◽  
pp. 044304 ◽  
Author(s):  
Lorenzo Lodi ◽  
Roman N. Tolchenov ◽  
Jonathan Tennyson ◽  
A. E. Lynas-Gray ◽  
Sergei V. Shirin ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
Ground State Dipole Moment

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.

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

Calculation of Rotation–Vibration Energy Levels of the Water Molecule with Near-Experimental Accuracy Based on an ab Initio Potential Energy Surface

2013 ◽  
Vol 117 (39) ◽  
pp. 9633-9643 ◽  
Author(s):  
Oleg L. Polyansky ◽  
Roman I. Ovsyannikov ◽  
Aleksandra A. Kyuberis ◽  
Lorenzo Lodi ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Water Molecule ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Energy Levels ◽  
Vibration Energy ◽  
Experimental Accuracy
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