Water Photolysis in Rare Gas Environment: The CASPT2 Excited State H2O(A)-Ar Potential

1998 ◽  
Vol 63 (9) ◽  
pp. 1321-1328 ◽  
Author(s):  
Dana Nachtigallová ◽  
Petr Slavíček ◽  
Petr Nachtigall ◽  
Pavel Jungwirth
Keyword(s):  
Excited State ◽  
Degrees Of Freedom ◽  
Energy Surface ◽  
Initial Step ◽  
Rare Gas ◽  
Cage Effect ◽  
Water Photolysis ◽  
First Excited State ◽  
Dynamical Simulations ◽  
And Control

The potential energy surface of the first excited state of the water-argon complex is explored at a multireference perturbation theory level as an initial step of the project aimed at the study and control of photodissociation in H2O-Arn (n = 1, 2, ..., 12) clusters. Ab initio calculations, which will serve as a basis for the construction of an analytical force field for dynamical simulations, reveal the anisotropy of the excited state surface and weak potential coupling between intermolecular and intramolecular degrees of freedom. The importance of the "cage effect" is demonstrated.

Rotation-Torsion-Vibration Interaction in Acetyl Cyanide: Normal and 15N Isotopic Species

1978 ◽  
Vol 33 (2) ◽  
pp. 204-213 ◽  
Author(s):  
G. K. Pandey ◽  
H. Dreizler
Keyword(s):  
Excited State ◽  
Degrees Of Freedom ◽  
Rotational Spectrum ◽  
Vibrational States ◽  
Bending Vibration ◽  
Isotopic Species ◽  
Torsion Vibration ◽  
First Excited State ◽  
Rotational Transitions ◽  
Methyl Torsion

The rotation - torsion - vibration interaction in the normal and 15N isotopic species of Acetyl Cyanide is studied in the rotational spectrum of ground, first excited state of methyl torsion and first excited state of CCN in plane bending vibration. With respect to a previous -work [1] a more detailed check of a model with five degrees of freedom, comprising three for the overall rotation and two for the two lowest vibrations was possible. Potential parameters were fitted simultaneously to the splittings of the rotational transitions in the ground, excited torsional and excited vibrational states for the normal and 15N isotopic species of the molecule. The coefficients V3 and V6 of the Fourier expansion of the hindering potential for the torsion and two interaction constants V3c′ and F3c″ for the torsion and in plane CCN bending vibration were determined, apart from the harmonic force constant k2q for the vibration, which is obtained from the measured infrared data of the normal species. Using these results, the (E-A) splittings of the rotational transitions could be nicely reproduced but not the absolute frequencies of the rotational transitions.

Control of processing at multi-tool two-support setup

2020 ◽  
pp. 67-73
Author(s):  
N.D. YUsubov ◽  
G.M. Abbasova
Keyword(s):  
Degrees Of Freedom ◽  
Factor Model ◽  
Angular Displacement ◽  
Factor Models ◽  
Technological System ◽  
Displacement Control ◽  
Model Accuracy ◽  
Six Degrees Of Freedom ◽  
Angular Displacements ◽  
And Control

The accuracy of two-tool machining on automatic lathes is analyzed. Full-factor models of distortions and scattering fields of the performed dimensions, taking into account the flexibility of the technological system on six degrees of freedom, i. e. angular displacements in the technological system, were used in the research. Possibilities of design and control of two-tool adjustment are considered. Keywords turning processing, cutting mode, two-tool setup, full-factor model, accuracy, angular displacement, control, calculation [email protected]

scholarly journals Thermochromic aggregation-induced dual phosphorescence via temperature-dependent sp3-linked donor-acceptor electronic coupling

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Tao Wang ◽  
Zhubin Hu ◽  
Xiancheng Nie ◽  
Linkun Huang ◽  
Miao Hui ◽  
...  
Keyword(s):  
Excited State ◽  
Room Temperature ◽  
Electronic Coupling ◽  
Temperature Dependent ◽  
Molecular Systems ◽  
Donor And Acceptor ◽  
Theoretical Investigations ◽  
Donor Acceptor ◽  
And Control ◽  
Two Temperature

AbstractAggregation-induced emission (AIE) has proven to be a viable strategy to achieve highly efficient room temperature phosphorescence (RTP) in bulk by restricting molecular motions. Here, we show that by utilizing triphenylamine (TPA) as an electronic donor that connects to an acceptor via an sp3 linker, six TPA-based AIE-active RTP luminophores were obtained. Distinct dual phosphorescence bands emitting from largely localized donor and acceptor triplet emitting states could be recorded at lowered temperatures; at room temperature, only a merged RTP band is present. Theoretical investigations reveal that the two temperature-dependent phosphorescence bands both originate from local/global minima from the lowest triplet excited state (T1). The reported molecular construct serves as an intermediary case between a fully conjugated donor-acceptor system and a donor/acceptor binary mix, which may provide important clues on the design and control of high-freedom molecular systems with complex excited-state dynamics.

Lifetime of the First Excited State ofC15

1968 ◽  
Vol 166 (4) ◽  
pp. 988-991 ◽  
Author(s):  
R. A. Mendelson ◽  
R. T. Carpenter
Keyword(s):  
Excited State ◽  
First Excited State

Energy of the first excited state of Sr86

1963 ◽  
Vol 47 ◽  
pp. 443-448 ◽  
Author(s):  
Joseph W. Harpster ◽  
Donald L. Bennett ◽  
Karl J. Casper
Keyword(s):  
Excited State ◽  
First Excited State

ChemInform Abstract: Spectroscopy and Dynamics of the First Excited State of 1- and 2- Cyanonaphthalene Cooled in a Supersonic Jet.

ChemInform ◽  
2010 ◽  
Vol 24 (22) ◽  
pp. no-no
Author(s):  
F. LAHMANI ◽  
E. BREHERET ◽  
A. ZEHNACKER-RENTIEN ◽  
T. EBATA
Keyword(s):  
Excited State ◽  
Supersonic Jet ◽  
First Excited State

Measurement of the g-factor of the first excited state in Pd106

1965 ◽  
Vol 70 (1) ◽  
pp. 28-32 ◽  
Author(s):  
H.J. Körner ◽  
U. Ortabasi
Keyword(s):  
Excited State ◽  
G Factor ◽  
First Excited State
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