On excited states of the Au3 cluster: an ab initio study

Open Physics ◽  
2008 ◽  
Vol 6 (4) ◽  
Author(s):  
Alexander Rusakov ◽  
André Zaitsevskii
Keyword(s):  
Excited States ◽  
Spectroscopic Data ◽  
Reasonable Agreement ◽  
Dipole Moments ◽  
Electronic States ◽  
Ab Initio Study ◽  
Many Body ◽  
Transition Energies ◽  
Vertical Transition ◽  
Theoretical Results

AbstractExcited electronic states of the Au3 cluster are studied within the shape-consistent small-core relativistic pseudopotential model using many-body multipartitioning perturbation theory. Vertical transition energies and dipole moments are evaluated. For highly symmetric isomer, these theoretical results are in reasonable agreement with spectroscopic data from experiments.

CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene

2004 ◽  
Vol 120 (3) ◽  
pp. 1245-1252 ◽  
Author(s):  
Akinori Murakami ◽  
Takao Kobayashi ◽  
Alexander Goldberg ◽  
Shinichiro Nakamura
Keyword(s):  
Excited States ◽  
Dipole Moments ◽  
Transition Energies

A reinterpretation of the unusual barochromism of azulene

2007 ◽  
Vol 85 (6) ◽  
pp. 432-437 ◽  
Author(s):  
Masami Okamoto ◽  
Satoshi Hirayama ◽  
Ronald P Steer
Keyword(s):  
Excited States ◽  
Room Temperature ◽  
Dipole Moments ◽  
Applied Pressure ◽  
Electronic States ◽  
Acetonitrile Solution ◽  
Analytical Relationship ◽  
Hypsochromic Shift ◽  
Absorption Bands ◽  
Solvatochromic Shifts

The UV–vis spectra of azulene in methylcyclohexane and acetonitrile solution at room temperature have been measured as a function of applied pressure in the 0.1–600 MPa range. The solvatochromic shifts are normal, but the barochromic shifts are unusual (hypsochromic shift in the S1–S0 absorption bands vs. normal bathochromic shifts in its S2–S0 and S3–S0 absorption bands). An analytical relationship between the barochromic shift and the differences in the polarizabilities and dipole moments of the two radiatively coupled electronic states has been derived. The unusual barochromism of azulene has been reinterpreted in terms of differences in the polarizabilities of azulene in its ground and excited states and the dominance of dispersive interactions in barochromism.Key words: barochromism, solvatochromism, azulene, polarizability, dipole moment.

Potential energy curves and dipole moment of NF molecule with inner electron correlation

2015 ◽  
Vol 93 (12) ◽  
pp. 1544-1550 ◽  
Author(s):  
Mingjie Wan ◽  
Huafeng Luo ◽  
Chengguo Jin ◽  
Duohui Huang ◽  
Fanhou Wang
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Correlation Energy ◽  
Dipole Moments ◽  
Electronic States ◽  
Spectroscopic Properties ◽  
Potential Energy Curves ◽  
Basis Set ◽  
Triplet States ◽  
Singlet And Triplet States

The potential energy curves and dipole moments for the low-lying electronic states of the NF molecule are found by using highly accurate multireference configuration interaction plus the Davidson correction with the AV5Z basis set. All 16 electrons are used in the correlation energy calculations, which are used to characterize the spectroscopic properties of a manifold for singlet and triplet states. X3Σ–, a1Δ, b1Σ+, A3Π, 23Σ–, 23Π, 21Δ, 33Σ–, 13Σ+, and 13Δ electronic states correlate with the two lowest dissociation channels N(4Su) + F(2Pu) and N(2Du) + F(2Pu) are investigated. Note that the b1Σ+ state has two depth wells, but only one depth well was observed in the experiment. The spectroscopic parameters (Re, ωe, ωeχe, De, Be, and Te) are derived, which are in excellent agreement with the available experimental data and the other theoretical values. The molecular parameters and dipole moments for the ground and excited states are also obtained.

THE STUDY OF THE PROPERTIES OF THE GROUND- AND LOW-LYING EXCITED STATES OF ASH2, ${\rm ASH}_{2}^{+}$ AND ${\rm ASH}_{2}^{-}$

2013 ◽  
Vol 12 (02) ◽  
pp. 1250115 ◽  
Author(s):  
YANLI HUO ◽  
MEISHAN WANG ◽  
CHUANLU YANG ◽  
HONGFEI WANG ◽  
ZIXIA MA
Keyword(s):  
Excited States ◽  
Dipole Moments ◽  
Electronic States ◽  
Theoretical Data ◽  
Ionization Potentials ◽  
Basis Sets ◽  
Excitation Energies ◽  
Transition Dipole ◽  
Vertical Excitation ◽  
Cluster Configuration

The properties of the ground and excited states of AsH2 , [Formula: see text] and [Formula: see text] have been investigated by using symmetry-adapted-cluster (SAC)/symmetry-adapted-cluster configuration interaction (SAC-CI) method. The geometry of the ground state of AsH2 is optimized at SAC method with different basis sets. The calculated results with cc-pVTZ and cc-pVQZ basis sets are in very good agreement with the experimental and previous theoretical data. The geometry and the properties of eight low-lying electronic excited states of AsH2 are obtained at SAC-CI/cc-pVTZ and SAC-CI/cc-pVQZ level, including geometries, vertical excitation energies, adiabatic excitation energies, transition dipole moments, and oscillation strengths. Employing the same theoretical level as AsH2 , the geometries, adiabatic ionization potentials (AIPs), and vertical ionization potentials (VIPs) of the ground and eight low-lying electronic states of [Formula: see text] are investigated as well as the geometries, vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) of nine electronic states of [Formula: see text]. Comparing with the available experimental or previous theoretical data, the SAC/SAC-CI/cc-pVTZ and SAC/SAC-CI/cc-pVQZ results are reliable for AsH2 , [Formula: see text] and [Formula: see text]. The predicted results can afford the useful information for one to deeply investigate them from the spectral experiment.

DEPENDENCE OF MOLECULAR PROPERTIES OF CONJUGATED COMPOUNDS ON THE STATE OF ELECTRONIC EXCITATION

1953 ◽  
Vol 31 (4) ◽  
pp. 439-447 ◽  
Author(s):  
C. Sándorfy
Keyword(s):  
Physicochemical Properties ◽  
Excited States ◽  
Chemical Reactions ◽  
Electronic Excitation ◽  
Dipole Moments ◽  
Electronic States ◽  
Molecular Properties ◽  
Experimental Results ◽  
Excited Electronic States ◽  
Conjugated Compounds

Reasons are given for the belief that many new chemical reactions may be obtained in the excited electronic states of the molecules. By the examples of nitrobenzene, trans → cis isomerization of stilbene and azobenzene, by an interpretation of experimental results concerning acidity and basicity of certain bodies in the excited states, and the evaluation of the charges and dipole moments of the C==N group in different excited states, it is shown how the chemical and physicochemical properties of the molecule may vary from one state to another.

On the ground and excited state dipole moments of planar vs. twisted nitroaniline analogues

1991 ◽  
Vol 69 (3) ◽  
pp. 550-557 ◽  
Author(s):  
Hemant K. Sinha ◽  
Keith Yates
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Charge Distribution ◽  
Excited States ◽  
Reasonable Agreement ◽  
Dipole Moments ◽  
Molecular Orbital Calculations ◽  
Adequate Explanation ◽  
Excited State Dipole Moments ◽  
State Charge

Planar and conformationally twisted p-nitroaniline (PNA) and N,N-dimethyl-p-nitroaniline (DMPNA) systems have been subjected to electric field study (electrochromism) to understand their charge transfer characteristics in the ground and excited states. The observed values of ground and excited state dipole moments suggest that twisting of either the donor (D) with respect to the acceptor (A) or vice versa can have a large impact on the resultant charge distribution, particularly on the excited state charge distribution. These observations remarkably support the TICT hypothesis and minimum overlap rule, as proposed by Grabowski et al. Simple molecular orbital calculations provide adequate explanation for the observed changes in the dipole moment and reasonable agreement has been found in each case studied. Key words: electrochromism, dipole moments, charge transfer.

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.

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