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Grupa za kvantnu hemiju i teorijsku spektroskopiju malih molekula sa primenama u astrofizici

 

OBLAST ISTRAŽIVANJA / NAZIV ISTRAŽIVAČKE GRUPE

Kvantna hemija: teorijska spektroskopija malih molekula sa primenama u astrofizici

KRATAK OPIS ISTRAŽIVANJA

Istraživanje kvantnih sistema od interesa se vrši pre svega teorijski pomoću programa za izračunavanje elektronskih energija (potencijalnih površi), vibracionih frekvencija, izračunavanjem spin-orbitnih energija, i fizičkih veličina koji se iz njih mogu izvesti. U okviru grupe važan pravac istraživanja se odnosi na analizu i izračunavanje vibronskih spektara linearnih hemijskih vrsta sa degenerisanim elektronskim stanjima (Rener-Telerov efekat). Takođe se analiziraju vrste i stabilnosti pojedinih neorganskih klastera u saradnji sa laboratorijom iz Vinče. Dodatno, važan pravac istraživanja se odnosi i na analizu hemijskih reakcija od interesa u međuzvezdanom prostoru na niskim temperaturama, pre svega anjona. Računanje fine i hiperfine strukture spektara malih molekula, pa i onih koji sadrže teža jezgra i pokazuju relativističke efekte, se takođe odvija unutar grupe.

ČLANOVI ISTRAŽIVAČKE GRUPE

  • Prof. dr Miljenko Perić, akademik SANU , profesor emeritus FFH
  • Vanr. prof. dr Stanka Jerosimić
  • Doc. dr Radomir Ranković
  • Asistent dr Milan Milovanović
  • Asistent Marko Mitić, student doktorskih studija

SPISAK DOSTUPNE ISTRAŽIVAČKE OPREME

Dva računara sledećih karakteristika:

  • OS Linux 64-bit
  • CPU Intel Xeon Processor E5-1620 v3 (10M Cache, 3.50 GHz, 4 cores)
  • GPU NVIDIA Quadro K620, 2 GB DDR3
  • RAM 32 GB
  • Memory SSD 256 GB, 2x HDD 1 TB

SARADNJA I PROJEKTI

  • Aktivna saradnja postoji sa istraživačkom grupom iz Vinče, Laboratorija za fizičku hemiju https://www.vin.bg.ac.rs/050/index_s.html , sa Institutom za primenjenu i jonsku fiziku iz Insbruka https://www.uibk.ac.at/ionen-angewandte-physik/index.html.en, kao i unutar COST akcije CM1401.
  • Domaći naučni projekat od 2011. „Struktura i dinamika molekulskih sistema u osnovnim i pobuđenim elektronskim stanjima“, projekat OI-172040.
  • CM1401 “Our Astro-Chemical History” (2014-2018), http://www.cost.eu/COST_Actions/cmst/CM1401

PUBLIKACIJE

  1. S. V. Jerosimić and M. Z. Milovanović, Iron Monocyanide (FeCN): Spin-orbit and Vibronic Interactions in Low-lying Electronic States, J. Mol. Spectrosc., 346 (2018) 32-43. DOI: 10.1016/j.jms.2018.01.005
  2. S. Jerosimic, F. A Gianturco, R. Wester, Associative detachment (AD) paths for H and CN- in the gas-phase: astrophysical implications Phys. Chem. Chem. Phys., 20 (2018) 5490-5500, http://dx.doi.org/10.1039/C7CP05573K, https://arxiv.org/abs/1710.06343.
  3. Mitić, M. Milovanović, R. Ranković, S. Jerosimić, M. Perić Variational calculation of the vibronic spectrum in the X 2Πu electronic state of C6- J. Serb. Chem. Soc. (2018), https://doi.org/10.2298/JSC171129001M.
  4. Milovanović, M., Veličković, S., Veljković, F., Jerosimić S. Structure and Stability of Small lithium Chloride LinClm (0,+1) (n ≥ m, n = 1-6, m = 1-3) Clusters Physical Chemistry Chemical Physics, 19 (2017) 30481-30497, DOI: 10.1039/C7CP04181K
  5. S. Jerosimić, M. Mitić, R. Ranković, M. Milovanović, M. Perić The low-lying vibronic spectrum in the X 2Πu state of the C5− ion computed variationally The Astrochemical Week (COST Action CM1401), January 16-20, 2017, Faro, Portugal, Booklet, p. 40
  6. M. Mitić, R. Ranković, M. Milovanović, S. Jerosimić, M. Perić  Underlying theory of a model for the Renner–Teller effect in any-atomic linear molecules on example of the X 2Πu electronic state of C5−Chemical Physics, 464 (2016) 55-68. DOI: 10.1016/j.chemphys.2015.11.002
  7. F. Veljković, M. Mitić, M. Milovanović, S. Jerosimić, D. Drakulić and S. Veličković Theoretical and experimental evaluation of K2Br+ and K3Br+ clusters ionization energies 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2016, Ed. Ž. Čupić and  S. Anić, Publisher:  Society of Physical Chemists of Serbia, Belgrade, Serbia, September 26-30, (2016), p.107-110.
  8. M. Perić, S. Jerosimić, M. Mitić, M. Milovanović, R. Ranković Underlying theory of a model for the Renner-Teller effect in tetra-atomic molecules: X 2Πu electronic state of C2H2+ The Journal of Chemical Physics 142 (2015) 174306. DOI: 10.1063/1.4919285
  9. S. Jerosimić, M. Milovanović Iron monocyanide (FeCN): an ab initio investigation of vibronic and spin-orbit effects in low-lying electronic states Our astrochemical history CM1401, Book of abstracts, First general meeting in Prague, May 25-29, 2015.
  10. M. Z. Milovanović, S. V. Jerosimić Theoretical investigation of geometry and stability of small lithium-iodide LinI (n = 2-6) clusters International Journal of Quantum Chemistry  114 (2014) 192-208. DOI: 10.1002/qua.24542
  11. S. Jerosimić, Uvod u kvantnu mehaniku za fizikohemičare Fakultet za fizičku hemiju, Beograd, 2014. (Introduction to Quantum Mechanics for physicochemists, University of Belgrade, Faculty of Physical Chemistry, Belgrade, 2014, the university textbook on Serbian languange), ISBN 978-86-82139-47-8
  12. J. Đustebek, M. Milovanović, S. Jerosimić, M. Veljković, S. Veličković Theoretical and Experimental Study of the Non-stoichiometric LinI (n = 3 and 5) Clusters Chemical Physics Letters 556 (2013) 380-385. DOI: 10.1016/j.cplett.2012.11.086
  13. M. Milovanović, S. Jerosimić An ab initio study of antimony dicarbide (C2Sb) Chemical Physics Letters 565 (2013) 28-34. DOI: 10.1016/j.cplett.2013.02.047
  14. S. Jerosimić, Lj. Stojanović, M. Milovanović, M. Perić Ab initio study of the ground and low-lying excited electronic states of C2P, C2As, and C2Sb COST Action CM0805 “The Chemical Cosmos”, Final Annual Conference, April 2-5 2013, Windsor, UK, p.56.
  15. S. Jerosimić, M. Milovanović Structural isomers of dicyanoacetylene ions: a theoretical study 8th International Conference of the Chemical Societies of the South-East European Countries: Chemistry for the new horizon, Belgrade, Serbia, June 27-29, 2013, BS-CC P13. ISBN: 978-86-7132-053-5
  16. S. Jerosimić, R. Ranković Electronic structure of several lowest-energy isomers of dicyanoacetylene and its ions: a multireference study 8th International Conference of the Chemical Societies of the South-East European Countries: Chemistry for the new horizon, Belgrade, Serbia, June 27-29, 2013, BS-CC P06. ISBN: 978-86-7132-053-5
  17. M. Milovanović, S. Jerosimić An ab initio study of antimony dicarbide (C2Sb) 8th International Conference of the Chemical Societies of the South-East European Countries: Chemistry for the new horizon, Belgrade, Serbia, June 27-29, 2013, BS-CC P02. ISBN: 978-86-7132-053-5
  18. M. Milovanović, S. Jerosimić Geometries and stability of neutral and cationic hyperlithiated clusters – LinI(0,+1) (n = 1-6)  8th International Conference of the Chemical Societies of the South-East European Countries: Chemistry for the new horizon, Belgrade, Serbia, June 27-29, 2013, BS-CC P03.
 
 
 
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