Theoretical study with vibration-rotation and dipole moment calculations of quartet states of the CrCl molecule

2010 ◽  
Vol 111 (12) ◽  
pp. 2960-2965 ◽  
Author(s):  
A. Hamdan ◽  
M. Korek
Keyword(s):  
Dipole Moment ◽  
Theoretical Study ◽  
Vibration Rotation

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

1983 ◽  
Vol 102 (4) ◽  
pp. 292-298 ◽  
Author(s):  
Stephen R. Langhoff ◽  
Charles W. Bauschlicher ◽  
Harry Partridge
Keyword(s):  
Dipole Moment ◽  
Theoretical Study

Notizen: The Dipole Moment Function of HF Molecule Using Morse Potential

1977 ◽  
Vol 32 (8) ◽  
pp. 897-898 ◽  
Author(s):  
Y. K. Chan ◽  
B. S. Rao
Keyword(s):  
Wave Equation ◽  
Dipole Moment ◽  
Potential Function ◽  
Electric Dipole ◽  
Morse Potential ◽  
Moment Function ◽  
Matrix Elements ◽  
The Matrix ◽  
Vibration Rotation ◽  
Experimental Values

Abstract The radial Schrödinger wave equation with Morse potential function is solved for HF molecule. The resulting vibration-rotation eigenfunctions are then used to compute the matrix elements of (r - re)n. These are combined with the experimental values of the electric dipole matrix elements to calculate the dipole moment coefficients, M 1 and M 2.

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.

A theoretical study of the electric dipole moment function of SiO

1993 ◽  
Vol 211 (4-5) ◽  
pp. 305-311 ◽  
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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