Theoretical potential energy and electric dipole moment functions of HCF (X 1A’ and a 3A‘)

1990 ◽  
Vol 92 (11) ◽  
pp. 6635-6644 ◽  
Author(s):  
Bernhard Weis ◽  
Pavel Rosmus ◽  
Koichi Yamashita ◽  
Keiji Morokuma
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Moment Functions

Computation of quadratic electric dipole moment functions

1988 ◽  
Vol 88 (12) ◽  
pp. 7650-7652 ◽  
Author(s):  
John F. Stanton ◽  
David H. Magers
Keyword(s):  
Dipole Moment ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Moment Functions

Interaction of the simple carbene c-C3H2with H2: potential energy surface and low-energy scattering

2019 ◽  
Vol 21 (19) ◽  
pp. 9996-10002 ◽  
Author(s):  
M. Ben Khalifa ◽  
L. Wiesenfeld ◽  
K. Hammami
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Energy Surface ◽  
Low Energy ◽  
Energy Scattering ◽  
Permanent Electric Dipole Moment

Cyclopropenylidene, c-C3H2, is a simple hydrocarbon, ubiquitous in astrophysical gases, and possessing a permanent electric dipole moment.

Theoretical study of the potential energy surface and electric dipole moment of aniline

2016 ◽  
Vol 1108 ◽  
pp. 341-346 ◽  
Author(s):  
Mahshid Farasat ◽  
S.H. Reza Shojaei ◽  
M.Maqsood Golzan ◽  
Khalil Farhadi
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Energy Surface ◽  
Theoretical Study

Vibrational Dynamics of the H2O . HF Complex. Potential Energy and Electric Dipole Moment Surfaces

1993 ◽  
Vol 58 (12) ◽  
pp. 2813-2830 ◽  
Author(s):  
Andrzej J. Sadlej ◽  
Ota Bludský ◽  
Vladimír Špirko
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Vibrational Energy ◽  
Dipole Moments ◽  
Energy Levels ◽  
Equilibrium Geometry ◽  
Two Dimensional ◽  
Experimental Values

A total of 330 points on the potential energy and electric dipole moment surfaces of the ground electronic state of the H2O . HF complex have been calculated ab initio using the SCF method and many-body perturbation theory (MBPT). To keep the calculations manageable, the geometry parameters of H2O were fixed at their experimental values and only certain two dimensional sections of the total surfaces have been evaluated. for each of the two-dimensional surface section, analytic potential energy and electric dipole moment functions have been fitted through the points and corresponding vibrational energy levels and effective electric dipole moments have been calculated using approximate vibrational Hamiltonians. The calculated values of resulting vibrational energies and effective electric dipoles from differently wide intervals for different vibrational modes. The intervals corresponding to the most interesting low frequency modes (out-of-plane and H2O vs HF stretching) are very narrow and coincide satisfactory with the corresponding experimental values. A very reasonable agreement has also been obtained for the equilibrium geometry, electric dipole moment and dissociation energy De of the complex. These findings lead us to believe that the calculated potential energy and electric dipole moment surfaces are sufficiently accurate for predicting purposes and rationalization of the so far unassigned spectral data of H2O . HF.

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