Accurate ab initio near-equilibrium potential energy and dipole moment functions of the X 2B1 and first excited 2A2 electronic states of OClO and OBrO

1998 ◽  
Vol 109 (20) ◽  
pp. 8864-8875 ◽  
Author(s):  
Kirk A. Peterson
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Electronic States ◽  
Equilibrium Potential ◽  
Moment Functions

Long-range potentials and dipole moments of the CO electronic states converging to the ground dissociation limit

2020 ◽  
Vol 22 (21) ◽  
pp. 12058-12067
Author(s):  
Vladimir G. Ushakov ◽  
Vladimir V. Meshkov ◽  
Aleksander Yu. Ermilov ◽  
Andrey V. Stolyarov ◽  
Iouli E. Gordon ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Dipole Moment ◽  
Potential Energy ◽  
Long Range ◽  
First Principles ◽  
Dipole Moments ◽  
Electronic States ◽  
Dissociation Limit ◽  
Moment Functions ◽  
Range Perturbation

The potential-energy and dipole-moment functions for six electronic states are obtained both analytically, in the framework of long-range perturbation theory, and numerically, by using first-principles methods.

Lifetimes and transition dipole moment functions of NaK low lying singlet states: Empirical and ab initio approach

1998 ◽  
Vol 109 (16) ◽  
pp. 6725-6735 ◽  
Author(s):  
M. Tamanis ◽  
M. Auzinsh ◽  
I. Klincare ◽  
O. Nikolayeva ◽  
R. Ferber ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Transition Dipole Moment ◽  
Transition Dipole ◽  
Singlet States ◽  
Moment Functions ◽  
Ab Initio Approach

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
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