scholarly journals A new ab initio ground-state dipole moment surface for the water molecule

2008 ◽  
Vol 128 (4) ◽  
pp. 044304 ◽  
Author(s):  
Lorenzo Lodi ◽  
Roman N. Tolchenov ◽  
Jonathan Tennyson ◽  
A. E. Lynas-Gray ◽  
Sergei V. Shirin ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
Ground State Dipole Moment

A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule

2011 ◽  
Vol 135 (3) ◽  
pp. 034113 ◽  
Author(s):  
Lorenzo Lodi ◽  
Jonathan Tennyson ◽  
Oleg L. Polyansky
Keyword(s):  
Dipole Moment ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
High Accuracy ◽  
Electronic Ground State ◽  
Electronic Ground

Ab initio Calculation of the Dipole Moment Function of the OH Radical Ground State

2018 ◽  
Vol 12 (6) ◽  
pp. 970-976
Author(s):  
S. O. Adamson ◽  
D. D. Kharlampidi ◽  
G. V. Golubkov ◽  
M. I. Manzhelii ◽  
S. S. Nabiev ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Moment Function ◽  
Oh Radical

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

RELATIONSHIPS BETWEEN DIFFERENT-ORDER POLARIZABILITIES AND GROUND STATE DIPOLE MOMENT

2013 ◽  
Vol 12 (01) ◽  
pp. 1250099 ◽  
Author(s):  
K. HATUA ◽  
PRASANTA K. NANDI
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Rational Design ◽  
Theoretical Study ◽  
Basis Sets ◽  
Ground State Dipole Moment ◽  
Donor Acceptor ◽  
Equilibrium Structures ◽  
Different Order ◽  
Different Levels

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.

Precise measurement of the ground state dipole moment of CaI

1985 ◽  
Vol 83 (6) ◽  
pp. 2744-2747 ◽  
Author(s):  
W. E. Ernst ◽  
J. Kändler ◽  
J. Lüdtke ◽  
T. Törring
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Precise Measurement ◽  
Ground State Dipole Moment

Sideband Double Modulation: The Ground State Dipole Moment of SiF4

1993 ◽  
Vol 161 (1) ◽  
pp. 264-268 ◽  
Author(s):  
A. Ainetschian ◽  
W.A. Kreiner ◽  
M.P. Coquard ◽  
M. Loete
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Ground State Dipole Moment ◽  
Double Modulation

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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