Ab initio study of the anharmonic properties of dipole moment functions of ammonia and the oxonium ion

1988 ◽  
Vol 53 (10) ◽  
pp. 2175-2190 ◽  
Author(s):  
Petr Pracna ◽  
Zdeněk Havlas
Keyword(s):  
Experimental Data ◽  
Dipole Moment ◽  
Ab Initio ◽  
Reasonable Agreement ◽  
Ab Initio Study ◽  
Transition Moments ◽  
Wide Range ◽  
Moment Functions ◽  
Vibrational Bands ◽  
Electronic Ground

Ab initio SCF electric dipole moment functions of the electronic ground states of ammonia and the oxonium ion are determined over a wide range of vibrational coordinates. The dipole moment functions are used within the framework of the nonrigid invertor Hamiltonian to evaluate transition moments for various types of vibrational bands. Reasonable agreement with experimental data for ammonia is achieved by scaling the dipole moment function. Several new transition moments for combination and hot bands are predicted.

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

The thermodynamic properties of mixed phospholipid bilayers: a theoretical analysis

1984 ◽  
Vol 62 (8) ◽  
pp. 796-802 ◽  
Author(s):  
Maryse Mondat ◽  
A. Georgallas ◽  
D. A. Pink ◽  
M. J. Zuckermann
Keyword(s):  
Experimental Data ◽  
Thermodynamic Properties ◽  
Reasonable Agreement ◽  
Phospholipid Bilayers ◽  
Scanning Calorimetry ◽  
Phase Separations ◽  
Lipid Mixtures ◽  
Wide Range ◽  
Acyl Chains ◽  
Gel Phase

A theoretical model is presented with the intention of describing lateral phase separations in binary lipid mixtures in which the acyl chains of the components differ in their length. The model includes explicitly interactions between the acyl chains and between polar heads of the lipid molecules. Phase diagrams and thermodynamic properties of binary lipid mixtures were calculated using a wide range of interaction parameters. It is shown that the occurrence of immiscibility in the gel phase is related to the interactions between the polar heads of the lipid molecules. The calculated results for binary lipid mixtures are compared with the available experimental data. In particular, the calculated specific heat for dilauroyl phosphatidylcholine – distearoyl phosphatidylcholine is in reasonable agreement with experimental results obtained from differential scanning calorimetry measurements.

Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH3

2006 ◽  
Vol 239 (1) ◽  
pp. 71-87 ◽  
Author(s):  
Sergei N. Yurchenko ◽  
Miguel Carvajal ◽  
Walter Thiel ◽  
Per Jensen
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Ground State ◽  
Electronic Ground State ◽  
Electronic Ground

Calculations of the Spontaneous Polarizations and Dielectric Constants for AlN, GaN, InN, and SiC

2010 ◽  
Vol 645-648 ◽  
pp. 1203-1206
Author(s):  
Sergey Y. Davydov ◽  
Alexander A. Lebedev
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Spontaneous Polarization ◽  
Reasonable Agreement ◽  
Low Frequency ◽  
Analytical Form ◽  
Dielectric Constants ◽  
Numerical Calculations ◽  
Ab Initio Methods ◽  
Theoretical Results

Within the scope of the Harrison’s bond orbital model the spontaneous polarization, high- and low frequency dielectric constants are obtained in an analytical form. Theoretical results are in a reasonable agreement with the experimental data available and the numerical calculations based on the ab initio methods.

scholarly journals Radiative cooling of H3O+ and its deuterated isotopologues

2016 ◽  
Vol 18 (37) ◽  
pp. 26268-26274 ◽  
Author(s):  
Vladlen V. Melnikov ◽  
Sergei N. Yurchenko ◽  
Jonathan Tennyson ◽  
Per Jensen
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Theoretical Study ◽  
Electronic Ground State ◽  
Radiative Cooling ◽  
Radiative Lifetimes ◽  
Hydronium Ion ◽  
Electronic Ground

In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H3O+ and its deuterated isotopologues.

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