Theoretical study of the electronic structure of LiCs, NaCs, and KCs molecules

2000 ◽  
Vol 78 (11) ◽  
pp. 977-988 ◽  
Author(s):  
M Korek ◽  
A R Allouche ◽  
K Fakhreddine ◽  
A Chaalan
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Theoretical Study ◽  
Spectroscopic Constants ◽  
Ab Initio Method ◽  
Regular Shape ◽  
Wide Range ◽  
Dependent Polarization ◽  
Configuration Interaction Calculations ◽  
Valence Configuration

The potential energy has been calculated over a wide range of internuclear distance for 28 lowest molecular states of LiCs, 32 lowest states of NaCs, and 30 lowest states of KCs molecules. This calculation is done by using an ab initio method based on nonempirical pseudopotentials, parameterized l-dependent polarization potentials, and full valence configuration interaction calculations. Extensive tables of energy values versus internuclear distance are displayed at the following address http://hplasim2.univ-lyon1.fr/allouche. Molecular spectroscopic constants have been derived for the bound states with regular shape. PACS Nos.: 31.15Ar, 31.25-u

Theoretical study with rovibrational and electronic transitionmoment calculation of the ion LiCs+

2006 ◽  
Vol 84 (11) ◽  
pp. 959-971 ◽  
Author(s):  
M Korek ◽  
A M Moghrabi ◽  
A R Allouche ◽  
M Aubert Frécon
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Dipole Moments ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Gaussian Basis Sets ◽  
Transition Dipole ◽  
Vibrational Levels ◽  
Moment Functions ◽  
Dependent Polarization

For the molecular ion LiCs+ the potential energy are calculated for the 39 lowest molecular states of symmetries 2Σ+, 2Π, 2Δ, and Ω = 1/2, 3/2, 5/2. Using an ab initio method, the calculation is based on nonempirical pseudopotentials and parameterized [Formula: see text]-dependent polarization potentials. Gaussian basis sets are used for both atoms and spin-orbit effects are taken into account. The spectroscopic constants for 20 states are calculated by fitting the calculated energy values to a polynomial in terms of the internuclear distance r. Through the canonical functions approach, the eigenvalue Ev, the abscissas of the corresponding turning points (rmin and rmax), and the rotational constants Bv are calculated for up to 44 vibrational levels for four bound states. Using the same approach the dipole moment functions, the corresponding matrix elements, and the transition dipole moments are calculated for the bound states (1)2Σ+, (2)2Σ+, and (1)2Π. The comparison of the present results with those available in literature for the ground state shows a very good agreement. Extensive tables of energy values versus internuclear distance are displayed at the following address: http://lasim.univ-lyon1.fr/allouche/licsso.html.PACS Nos.: 31.15.Ar, 31.25.–v, 31.25.Nj

Potential curves and rovibrational energies for electronic states of the molecular ion KCs+

2002 ◽  
Vol 80 (9) ◽  
pp. 1025-1035 ◽  
Author(s):  
M Korek ◽  
A R Allouche ◽  
S N Abdul Al
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Electronic States ◽  
Oscillator Strengths ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Spin Orbit ◽  
Molecular Ion ◽  
Wide Range ◽  
Potential Curves

The KCs+ molecular ion potential curves are investigated over a wide range of internuclear distance for electronic states described in a 2Λ(+) representation (neglecting the spin-orbit effect) as well as in an Ω(+) representation (including the spin-orbit effect). This calculation has been done in a one active electron approach by using an ab initio method based on non-empirical pseudopotentials with core-valence effect taken into account through parameterized l-dependent polarization potentials. Gaussian basis sets have been used for both atoms, and spin-orbit effects have been taken into account through a semiempirical spin-orbit pseudopotential. The canonical functions approach is used to do a rovibrational study by calculating the eigenvalues Ev, the rotational constant Bv, the centrifugal distortion constants Dv (up to 106 vibrational levels), and the spectroscopic constants are deduced for six bound states. The permanent and transition dipole moment functions have been derived for transitions between the bound states 2 Σ+ and 2Π as well as the oscillator strengths for the transitions v = 0, 10, 20, and Δ v = 0, 1, 2, ..., 6. To the best of our knowledge neither theoretical nor experimental data are available in the literature for the molecular ion KCs+. Extensive tables of Ev, Bv, Dv, and the energy values versus internuclear distance are displayed at the following address: http://hplasim2.univ-lyon1.fr/allouche/kcsplus.html. PACS Nos.: 33.15Dj, 33.20wr

Theoretical study with spin-orbit effects and electronic transition moment calculation of the ion NaCs+

2008 ◽  
Vol 86 (8) ◽  
pp. 1015-1022 ◽  
Author(s):  
M Korek ◽  
K Badreddine ◽  
A R Allouche
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Theoretical Study ◽  
Electronic States ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Spin Orbit ◽  
Gaussian Basis Sets ◽  
Electronic Transition Moment ◽  
Molecular Ion

A theoretical study was done of the electronic structure of the molecular ion NaCs+. The calculation is based on nonempirical pseudopotentials and parameterized [Formula: see text]-dependent polarization potential. Gaussian basis sets were used for both atoms and spin-orbit effects were taken into account. Potential energy curves were obtained for 56 lowest electronic states for the symmetries 2∑+, 2Π, 2Δ, and Ω of the molecular ion NaCs+. The spectroscopic constants were calculated for 19 electronic states by fitting the calculated energy values to polynomials in terms of the internuclear distance r. Through the canonical functions approach the eigenvalue Ev, the rotational constant Bv and the abscissas of the turning points were calculated up to 52 vibrational levels for 6 bound states. The dipole moment were calculated in the considered range of the internuclear distance r. The comparison of the calculated values to those available in the literature shows a good agreement. PACS Nos.: 31.10.+z, 31.15.Ar, 31.50.Df, 33.15.Mt

Theoretical study of highly-excited states of KRb molecule

Open Physics ◽  
2013 ◽  
Vol 11 (9) ◽  
Author(s):  
Piotr Łobacz ◽  
Patryk Jasik ◽  
Józef Sienkiewicz
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Electronic States ◽  
Electron System ◽  
Basis Set ◽  
Spectroscopic Constants ◽  
Large Core ◽  
Wide Range ◽  
Semi Empirical ◽  
Theoretical Results

AbstractSemi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a 0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis set functions. The spectroscopic constants of the calculated electronic states agree well with experimental data, including the recent ones from Lee et al., and with available theoretical results.

scholarly journals Ground-Borne Vibration Due to Construction Works with Respect to Brownfield Areas

2019 ◽  
Vol 9 (18) ◽  
pp. 3766 ◽  
Author(s):  
Martin Stolarik ◽  
Miroslav Pinka ◽  
Jan Nedoma
Keyword(s):  
Adverse Effects ◽  
Central Europe ◽  
Theoretical Study ◽  
Original Data ◽  
Seismic Load ◽  
Industrial Cities ◽  
Wide Range ◽  
Post Industrial ◽  
Seismic Measurements ◽  
Construction Works

Ground-borne vibration caused by mechanized construction works is the most common problem in built-up areas in general. In post-industrial cities, there are many building facilities in the category of brownfields. Parts of these buildings are often technically and culturally valuable buildings with varying degrees of decay. These are very susceptible to vibrations. The revitalization of brownfield areas employs a wide range of works and practices, among which are those that have adverse effects in the form of vibrations and shocks. This paper presents a theoretical study and original results concerning the seismic load on historical and dilapidated buildings in brownfield areas due to the ground-borne vibration caused by mechanized construction works. Original data from seismic measurements are related to the post-industrial Ostrava agglomeration, in the area of one of the biggest successfully revitalized brownfields in Central Europe. All measurements were evaluated in terms of both amplitude and frequency. The results of all measurements were processed in the form of attenuation curves.

THEORETICAL STUDY OF PHOTO-PHYSICAL PROCESSES IN 2-ARYL SUBSTITUTED INDOLES

2012 ◽  
Vol 11 (06) ◽  
pp. 1311-1322
Author(s):  
ZILONG ZHENG ◽  
YI ZHAO ◽  
SHINKOH NANBU
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Photochemical Reaction ◽  
Theoretical Study ◽  
Intramolecular Charge Transfer ◽  
Ab Initio Method ◽  
Physical Processes ◽  
Strong Fluorescence ◽  
Neutral Compounds ◽  
Linear Reaction

Ab initio method is used to figure out the structures and photo-physical processes of 2-aryl substituted indoles, 2-phenylindole (2PI), 2-naphthylindole (2NI), and 2-anthracenylindole (2AI), synthesized experimentally with strong fluorescence. The results show that the photoabsorption and fluorescence measured experimentally correspond to the monovalent anions deprotonated in the indole NH end, other than the neutral compounds. During the photochemical reaction, the angles between the planes of the indole and 2-aryl substituted moieties keep unchanged, but the photo-induced intramolecular charge transfer can immediately occur in the anions. Furthermore, the photo-physical processes after photoexcitation are analyzed by using a linear reaction coordinate.

Theoretical study on the scattering resonance state and isotope effect of the F + HD(H2) → HF + D(H) reactive system

2009 ◽  
Vol 87 (5) ◽  
pp. 684-687 ◽  
Author(s):  
Hong Yue ◽  
Xi Lu ◽  
Zhengting Cai ◽  
Xiaomin Sun
Keyword(s):  
Potential Energy ◽  
Isotope Effect ◽  
Feshbach Resonance ◽  
Energy Surface ◽  
Theoretical Study ◽  
Reactive Systems ◽  
Resonance Energy ◽  
Resonance State ◽  
Reactive System ◽  
Ab Initio Method

The scattering resonance state of the F + H2reactive system has been the focus of the reactive resonance or Feshbach resonance, since the reaction can generate infrared laser. The partial potential-energy surface is constructed with the ab initio method, and the formation mechanism of the scattering resonance is studied. The resonance energy is given, and the first resonance life is estimated. The F + H2and F + HD reactive systems are investigated simultaneously to study the isotope effect, and some valuable results are achieved.

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