Search results for " state"
showing 10 items of 5973 documents
A theoretical study of the 1B2u and 1B1u vibronic bands in benzene
2000
The two lowest bands, 1B2u and 1B1u, of the electronic spectrum of the benzene molecule have been studied theoretically using a new method to compute vibronic excitation energies and intensities. The complete active space (CAS) self-contained field (SCF) method (with six active π-orbitals) was used to compute harmonic force field for the ground state and the 1B2u and 1B1u electronic states. A linear approximation has been used for the transition dipole as a function of the nuclear displacement coordinates. Derivatives of the transition dipole were computed using a variant of the CASSCF state interaction method. Multiconfigurational second-order perturbation theory (CASPT2) was used to obtai…
Deformative Properties of Monotropic Plastic Foams with a Pronounced Strut-Like Strukture
1996
Disertācija angļu valodā, kopsavilkums arī latviešu un vācu valodā.
Ab initio calculations of pure and Co+2-doped MgF2 crystals
2020
This research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO2/Si for sensory, nano- and optoelectronic applications», as well as by Latvian Research Council project lzp-2018/1-0214. Calculations were performed on Super Cluster (LASC) in the Institute of Solid State Physics (ISSP) of the University of Latvia. Authors are indebted to S. Piskunov for stimulating discussions.
Large numbers of cold positronium atoms created in laser-selected Rydberg states using resonant charge exchange
2016
Lasers are used to control the production of highly excited positronium atoms (Ps*). The laser light excites Cs atoms to Rydberg states that have a large cross section for resonant charge-exchange collisions with cold trapped positrons. For each trial with 30 million trapped positrons, more than 700 000 of the created Ps* have trajectories near the axis of the apparatus, and are detected using Stark ionization. This number of Ps* is 500 times higher than realized in an earlier proof-of-principle demonstration (2004 Phys. Lett. B 597 257). A second charge exchange of these near-axis Ps* with trapped antiprotons could be used to produce cold antihydrogen, and this antihydrogen production is e…
Revised rates for the stellar triple-alpha process from measurement of C-12 nuclear resonances
2005
4 pages, 3 figures.-- PMID: 15650733 [PubMed].
Lielvaru (ASV un Ķīnas) sāncensība 21. gadsimtā
2022
Maģistra darba “Lielvaru (ASV un Ķīnas) sāncensība 21. gadsimtā” mērķis ir vairāku lielvaru augšupejas un lejupslīdes teoriju aplūkošana un analīze, saistot tās ar empīriskajiem novērojumiem par šādu sāncensību. Maģistra darbā apskatītās teorijas tiks pretnostatītas ASV un Ķīnas kā lielvaru sāncensībai mūsdienās, tādējādi veicinot izpratni par iespējamo šādas sāncensības izcelsmi un norisi, izrietot no vēsturiskiem gadījumiem, kas saistīti ar lielvaru sāncensību. Darba teorētiskā bāze ietver izklāstu par lielvaru raksturojumu un vairāku citu jēdzienu apskatīšanu, kā arī apskata četras lielvaru sāncensības teorijas. Maģistra darba empīrisko daļu veido lielvaru sāncensības vēsturiskā ietvara …
Revisiting the Nonadiabatic Process in 1,2-Dioxetane.
2015
Determining the ground and excited-state decomposition mechanisms of 1,2-dioxetane is essential to understand the chemiluminescence and bioluminescence phenomena. Several experimental and theoretical studies has been performed in the past without reaching a converged description. The reason is in part associated with the complex nonadiabatic process taking place along the reaction. The present study is an extension of a previous work (De Vico, L.; Liu, Y.-J.; Krogh, J. W.; Lindh, R. J. Phys. Chem. A 2007, 111, 8013-8019) in which a two-step mechanism was established for the chemiluminescence involving asynchronous O-O' and C-C' bond dissociations. New high-level multistate multi configurati…
Semi-Empirical Calculations of Hole Polarons in MgO and KNbO3 Crystals
1998
The semi-empirical quantum chemical INDO method has been used for cluster and large unit cell calculations of hole polarons bound to a cation vacancy in highly ionic MgO and partly covalent perovskite KNbO 3 . In both cases a hole is well localized on an oxygen atom displaced towards the vacancy. The calculated optical and thermal ionization energies for V - and V 0 centers are in excellent agreement with experimental data for MgO. In KNbO 3 we predict the existence of one-site and two-site (molecular) polarons with close absorption energies (1 e V). The relevant experimental data are discussed.
Asymptotic potentials and rate constants in the adiabatic capture centrifugal sudden approximation for X + OH(X-2 Pi) -> OX + H(S-2) reactions where …
2012
International audience; New long-range multipolar coefficients for the X + OH(X-2 Pi) interactions, where X = O(P-3), S(P-3) and N(S-4), are given here. They have been evaluated on the basis or monomer properties of the atoms and OH such as the dipole and quadrupole moments, and the static and dynamic polarizabilities. Each matrix element of the 18 x 18 (8 x 8 for N + OH) quasi-degenerate asymptotic potentials has been built up by means of the perturbation theory up to second order including or not the fine-structure of O, S and OH. The adiabatic potentials, obtained after diagonalization of the full matrix, show many crossings and complex behaviors near the asymptotes. Using the entrance c…
Progetti di lessicografia onomastica dell’Atlante Linguistico della Sicilia
2022
L’Atlante Linguistico della Sicilia ha adottato, già una decina di anni fa, lo strumento del dizionario-atlante. Quando si è cominciato ad indagare il ricco universo onomastico, se ne è valutata la spendibilità anche su tre diversi corpora orali: uno relativo alle forme popolari del patrimonio toponomastico (DAToS, Dizionario-atlante toponomastico della Sicilia), uno riguardante l’inventario plurale dei soprannomi etnici (DASES, Dizionario-atlante dei soprannomi etnici in Sicilia), l’ultimo afferente al patrimonio antroponomastico popolare, individuale e familiare (DASS, Dizionario-atlante dei soprannomi di/in Sicilia). Il contributo fornisce lo stato dell’arte dei tre progetti e ne descriv…