Theoretical study of the dipole moment of oxygen monofluoride (OF)

A number of charge transferring molecules with varying electron donor, acceptor and π-conjugative paths have been considered for the theoretical study of their NLO properties in terms of the linear polarizability and the ground state dipole moment. The equilibrium structures are calculated at the HF, MP2 and B3LYP levels, respectively. The longitudinal components of NLO coefficients are calculated by using HF, MP2, B3LYP, BHHLYP, CAM-B3LYP, and wB97XD methods for 6-31+G(p,d) and 6-311++G(p,d) basis sets. The hyperpolarizabilities obtained at different levels of calculation showed a fairly consistent trend. The relationships between hyperpolarizabilities, polarizability and ground state dipole moment have been proposed by considering only the two-level term in the standard sum-over-state (SOS) expressions and the generalized Thomas–Kuhn (TK) sum rule. The ab initio calculated first- and second-hyperpolarizabilities fairly correlate with the reduced 2-level contributions relating to the linear polarizability and ground state dipole moment. For a given length of conjugation the stronger enhancement of cubic polarizability arises from the increase of quadratic polarizability for comparable values of linear polarizability and dipole moment. The idea developed in the present work can be used to make a rational design of potential NLO-phores.

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A theoretical study of the electric dipole moment function of SiO

Chemical Physics Letters ◽

10.1016/0009-2614(93)87064-a ◽

1993 ◽

Vol 211 (4-5) ◽

pp. 305-311 ◽

Cited By ~ 42

Author(s):

Stephen R. Langhoff ◽

Charles W. Bauschlicher

Keyword(s):

Dipole Moment ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Theoretical Study ◽

Moment Function

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Theoretical study of thorium monoxide for the electron electric dipole moment search: Electronic properties of H3Δ1 in ThO

The Journal of Chemical Physics ◽

10.1063/1.4904877 ◽

2015 ◽

Vol 142 (2) ◽

pp. 024301 ◽

Cited By ~ 48

Author(s):

L. V. Skripnikov ◽

A. V. Titov

Keyword(s):

Dipole Moment ◽

Electronic Properties ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Theoretical Study ◽

Electron Electric Dipole Moment ◽

Thorium Monoxide

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Radiative cooling of H3O+ and its deuterated isotopologues

Physical Chemistry Chemical Physics ◽

10.1039/c6cp04661d ◽

2016 ◽

Vol 18 (37) ◽

pp. 26268-26274 ◽

Cited By ~ 4

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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