Characterization of Ground‐State Wavefunctions by Measured Electronic Properties. II. Dipole Moment and Field Gradient of Nitrogen Trifluoride

1969 ◽  
Vol 50 (8) ◽  
pp. 3208-3214 ◽  
Author(s):  
Mark L. Unland ◽  
Thomas H. Dunning ◽  
John R. Van Wazer
Keyword(s):  
Dipole Moment ◽  
Electronic Properties ◽  
Field Gradient ◽  
Ground State ◽  
Nitrogen Trifluoride ◽  
State Wavefunctions

Molecular and structural characterization of New Red and Erythrosine by fluorescence polarization spectroscopy

2017 ◽  
Vol 31 (19-21) ◽  
pp. 1740062
Author(s):  
Chun Zhu ◽  
Jia-Meng Du ◽  
Jin-Chen Zhao ◽  
Tuo Zhu ◽  
Guo-Qing Chen
Keyword(s):  
Dipole Moment ◽  
Excited State ◽  
Ground State ◽  
Dipole Moments ◽  
Linear Structure ◽  
Polarization Spectroscopy ◽  
Angle Shift ◽  
Ground State Structures ◽  
Average Angle

The fundamental and the fluorescence anisotropies of New Red and Erythrosine were measured. The intersection angles between the absorption and the emission dipole moments for New Red and Erythrosine are 4.44[Formula: see text] and 23.26[Formula: see text], respectively. The average angle shift of the emission dipole moment of New Red is 3.91[Formula: see text] during the lifetime of the excited state. This indicates that it has a bifurcated linear structure with weak rotational capacity. The average angle shift of the emission dipole moment of Erythrosine is 9.25[Formula: see text], indicating that it has a partial planar structure and is easier to rotate. The spatial ground state structures were simulated with Gaussian 09.

scholarly journals Computational Study of some Double Headed Acyclo-C-Nucleosides

2015 ◽  
Vol 61 ◽  
pp. 1-11
Author(s):  
Sarah Amara ◽  
Noureddine Tchouar ◽  
Salah Belaidi
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Computational Study ◽  
Experimental Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Semi Empirical

In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) calculations. Geometries of the three molecules are optimized at the level of Austin Model 1 (AM1). The electronic properties and relative energies of the molecules have been calculated by HF and DFT in the ground state.

Theoretical characterization of induced ferromagnetism, half-metallic behavior, electronic properties in new Ti-doped BaO

2021 ◽  
Vol 53 (6) ◽  
Author(s):  
Malika Hachemaoui ◽  
Mohamed Meskine ◽  
Allel Mokaddem ◽  
Bendouma Doumi ◽  
Yesim Mogulkoc ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Theoretical Characterization

scholarly journals The Microwave Spectrum of 3,4-Dihydro-1,2-Pyran

1985 ◽  
Vol 40 (9) ◽  
pp. 913-919
Author(s):  
Juan Carlos López ◽  
José L. Alonso
Keyword(s):  
Dipole Moment ◽  
Excited States ◽  
Ground State ◽  
Principal Axis ◽  
Microwave Spectrum ◽  
Average Intensity ◽  
Ring Conformation ◽  
Vibrationally Excited ◽  
Rotational Constants ◽  
Displacement Measurements

Abstract The rotational transitions of 3,4-dihydro-1,2-pyran in the ground state and six vibrationally excited states have been assigned. The rotational constants for the ground state (A = 5198.1847(24), B = 4747.8716(24) and C = 2710.9161(24) have been derived by fitting μa, μb and μc-type transitions. The dipole moment was determined from Stark displacement measurements to be 1.400(8) D with its principal axis components |μa| =1.240(2), |μb| = 0.588(10) and |μc| = 0.278(8) D. A model calculation to reproduce the ground state rotational constants indicates that the data are consistent with a twisted ring conformation. The average intensity ratio gives vibrational separations between the ground and excited states of the ring-bending and ring-twisting modes of ~ 178 and ~ 277 cm-1 respectively.

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