Long-range potentials and dipole moments of the CO electronic states converging to the ground dissociation limit

2020 ◽  
Vol 22 (21) ◽  
pp. 12058-12067
Author(s):  
Vladimir G. Ushakov ◽  
Vladimir V. Meshkov ◽  
Aleksander Yu. Ermilov ◽  
Andrey V. Stolyarov ◽  
Iouli E. Gordon ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Dipole Moment ◽  
Potential Energy ◽  
Long Range ◽  
First Principles ◽  
Dipole Moments ◽  
Electronic States ◽  
Dissociation Limit ◽  
Moment Functions ◽  
Range Perturbation

The potential-energy and dipole-moment functions for six electronic states are obtained both analytically, in the framework of long-range perturbation theory, and numerically, by using first-principles methods.

A theoretical study of the B′2Σ+–X2Σ+ band system in MgH and MgD

1979 ◽  
Vol 57 (8) ◽  
pp. 1178-1184 ◽  
Author(s):  
M. L. Sink ◽  
A. D. Bandrauk
Keyword(s):  
Dipole Moment ◽  
Theoretical Study ◽  
Transition Probabilities ◽  
Band System ◽  
Dipole Moments ◽  
Electronic States ◽  
Oscillator Strengths ◽  
Moment Functions ◽  
Condon Factors ◽  
Franck Condon

Ab initio Cl calculations of the transition moment for the B′2Σ+–X2Σ+ transition in MgH are reported. Theoretical values for the Franck–Condon factors, band strengths, band oscillator strengths, and transition probabilities have been computed for MgH and MgD. An analysis of our results for this system predicts many bands to be observable which have not yet been identified. Dipole moment functions and vibrationally averaged dipole moments are given for the X2Σ+, A2Π, and B′2Σ+ electronic states.

Theoretical study with dipole moment calculation of new electronic states of the molecule BF

2016 ◽  
Vol 5 (3) ◽  
Author(s):  
Sally Al Shawa ◽  
Nayla El-Kork ◽  
Ghassan Younes ◽  
Mahmoud Korek
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Theoretical Study ◽  
Electronic States ◽  
Potential Energy Curves

AbstractThe potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation

Theoretical potential energy and electric dipole moment functions of HCF (X 1A’ and a 3A‘)

1990 ◽  
Vol 92 (11) ◽  
pp. 6635-6644 ◽  
Author(s):  
Bernhard Weis ◽  
Pavel Rosmus ◽  
Koichi Yamashita ◽  
Keiji Morokuma
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Moment Functions

Potential energy and dipole moment functions of the HCS radical

1990 ◽  
Vol 147 (2-3) ◽  
pp. 281-292 ◽  
Author(s):  
J. Senekowitsch ◽  
S. Carter ◽  
P. Rosmus ◽  
H.-J. Werner
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Moment Functions

Theoretical calculation of the low-lying quartet states of the CrF molecule

2011 ◽  
Vol 89 (10) ◽  
pp. 1304-1311 ◽  
Author(s):  
A. Hamdan ◽  
M. Korek
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ground State ◽  
Electronic States ◽  
Rotational Constant ◽  
Electronic Energy ◽  
Harmonic Frequency ◽  
First Time ◽  
Theoretical Results ◽  
Good Agreement

The potential energy curves have been investigated for the 11 lowest quartet electronic states in the 2s+1Λ± representation below 28 000 cm–1 of the molecule CrF via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Eight electronic states have been studied theoretically for the first time. The harmonic frequency ωe, the internuclear distance re, the rotational constant Be, the electronic energy with respect to the ground state Te, and the permanent dipole moment μ have been calculated. By using the canonical functions approach, the eigenvalues Ev, the rotational constant Bv, and the abscissas of the turning points rmin and rmax have been calculated for electronic states up to the vibrational level v = 38. The comparison of these values to the theoretical results available in the literature shows a very good agreement.

Theoretical investigation of the electronic structure and spectra of sulfur monoiodide cation, SI+

2020 ◽  
Vol 98 (12) ◽  
pp. 806-813
Author(s):  
Gabriel Fernando de Melo ◽  
Fernando R. Ornellas
Keyword(s):  
Dipole Moment ◽  
Transition Probabilities ◽  
Dipole Moments ◽  
Transition Dipole Moment ◽  
Theoretical Treatment ◽  
Transition Dipole ◽  
Dissociation Energies ◽  
Moment Functions ◽  
High Level ◽  
First Time

A manifold of singlet, triplet, and quintet electronic states of the sulfur monoiodide cation (SI+) correlating with the two lowest-lying dissociation channels is characterized theoretically at a high level of theoretical treatment (SA-CASSCF/MRCI+Q/aug-cc-pV5Z) for the first time. Potential energy curves, also including the effect of spin-orbit couplings, are constructed and the associated spectroscopic parameters and dissociation energies determined. As to the molecular polarity, we computed the dipole moment as a function of the internuclear distance and the associated vibrationally averaged dipole moments. Transition dipole moment functions were also constructed, and transition probabilities, as expressed by the Einstein coefficients for spontaneous emission, were evaluated for selected pairs of states that we identify as more easily accessible to experimental investigation. An analysis of the bonding in this system is also presented. Together with previous studies on neutral and cationic sulfur-monohalides, one has a comprehensive view of this series of molecules.

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