scholarly journals Ab initio calculations of permanent dipole moments and dipole polarizabilities of alkaline-earth monofluorides

2019 ◽  
Vol 52 (8) ◽  
pp. 085101
Author(s):  
Renu Bala ◽  
H S Nataraj ◽  
Malaya K Nayak
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Dipole Moments ◽  
Dipole Polarizabilities

Rotational spectra, conformational structures and dipole moments of 2-(ethylthio)ethanol by jet-cooled FTMW and ab initio calculations

2004 ◽  
Vol 223 (1) ◽  
pp. 9-19 ◽  
Author(s):  
R.D. Suenram ◽  
D.F. Plusquellic ◽  
F.J. Lovas ◽  
A.R. Hight Walker ◽  
Qiang Liu ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Dipole Moments ◽  
Rotational Spectra

Some ab Initio Calculations on Indole, Isoindole, Benzofuran, and Isobenzofuran

1974 ◽  
Vol 29 (4) ◽  
pp. 624-632 ◽  
Author(s):  
J. Koller ◽  
A. Ažman ◽  
N. Trinajstić
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Molecular Properties ◽  
Ionization Potentials ◽  
Charge Densities ◽  
Homo Lumo

Ab initio calculations in the framework of the methodology of Pople et al. have been performed on indole, isoindole, benzofuran. and isobenzofuran. Several molecular properties (dipole moments, n. m. r. chemical shifts, stabilities, and reactivities) correlate well with calculated indices (charge densities, HOMO-LUMO separation). The calculations failed to give magnitudes of first ionization potentials, although the correct trends are reproduced, i. e. giving higher values to more stable isomers. Some of the obtained results (charge densities, dipole moments) parallel CNDO/2 values.

Long-range behavior of the transition dipole moments of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) based on ab initio calculations

2018 ◽  
Vol 20 (3) ◽  
pp. 1889-1896 ◽  
Author(s):  
E. A. Bormotova ◽  
S. V. Kozlov ◽  
E. A. Pazyuk ◽  
A. V. Stolyarov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Long Range ◽  
Internuclear Distance ◽  
Electronic Transition ◽  
Dipole Moments ◽  
Transition Dipole ◽  
Transition Dipole Moments

The electronic transition dipole moments between the ground and excited states converging to the lowest three dissociation limits of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) were ab initio calculated and asymptotically analyzed at large internuclear distance.

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