Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Rudolf Burcl"'
Autor:
Rudolf Burcl, Rebecca L. Klug
Publikováno v:
The Journal of Physical Chemistry A. 114:6401-6407
Theoretical predictions of rotational barriers for pi-conjugated substituents of aromatic rings sometimes significantly overestimate the corresponding experimental values. In this work, the rotational barriers in benzaldehyde, azobenzene, and azonaph
Publikováno v:
Chemical Physics Letters. 373:357-365
By substituting the standard mass-weighted normal coordinates with either Morse-like or Gauss-like coordinates, it is demonstrated that significant improvements can be made to the vibrational spectra of polyatomic molecules calculated variationally.
Publikováno v:
Chemical Physics Letters. 355:8-18
Excited states of furan and pyrrole were studied by time-dependent density functional theory. The effect of basis set and density functional on the vertical excitation energies was investigated. Energy gradients and dipole moments were evaluated anal
Publikováno v:
International Journal of Quantum Chemistry. 90:1215-1231
The nonadditive interactions in the Ar2H2O cluster, in a variety of geometries, are studied using the supermolecular Moller–Plesset (MP) perturbation theory in conjunction with the perturbation theory of intermolecular forces. The three-body effect
Ab initio potential energy surface for the Ar(1S)+OH(X2Π) interaction and bound rovibrational states
Autor:
Mary T. Berry, Rudolf Burcl, M. M. Szczesniak, Sławomir M. Cybulski, Jacek Kłos, Grzegorz Chałasiński, Rick A. Kendall
Publikováno v:
The Journal of Chemical Physics. 112:4952-4958
Adiabatic potential energy surfaces for the 2A′ and 2A″ states of the Ar(1S)–OH(X2Π) complex were calculated using supermolecular unrestricted fourth-order Moller–Plesset perturbation theory and a large correlation consistent basis set suppl
Autor:
Jeonghee Seong, Rudolf Burcl, Nadine Halberstadt, Andreas Rohrbacher, Sławomir M. Cybulski, Neelan Marianayagam, Kenneth C. Janda, Małgorzata M. Szczęśniak, Grzegorz Chałasiński, Jason Williams
Publikováno v:
The Journal of Chemical Physics. 111:997-1007
High quality ab initio calculations for the interaction of He with the B 3Π0u+ state of Cl2 for three r(Cl–Cl) distances, and for the He(1S)+Cl(2P) interaction are used to obtain a three-dimensional potential energy surface for the system. The sur
Autor:
Roman V. Krems, S. M. Cybulski, M. M. Szczȩśniak, Alexei A. Buchachenko, Grzegorz Chal, Rudolf Burcl, asiński
Publikováno v:
The Journal of Chemical Physics. 109:2144-2154
The lowest states of Σ and Π symmetry of Rg⋯Cl (Rg=He, Ne, Ar) complexes were investigated using the coupled cluster approach with single, double, and noniterative triple excitations (CCSD(T)) in an extended basis set including bond functions. Th
Autor:
asiński, Kenneth C. Janda, awomir M. Cybulski, Grzegorz Chal, Jason Williams, M. M. Szczȩśniak, Rudolf Burcl, Nadine Halberstadt, Andreas Rohrbacher
Publikováno v:
The Journal of Chemical Physics. 106:2685-2694
Ab initio calculations using unrestricted Mo/ller–Plesset perturbation theory to fourth order (UMP-4) were carried out for the interaction of He with the B 3Π0u+ state of Cl2. Also, more reliable unrestricted coupled cluster singles, doubles, and
Autor:
William E. Lee, Michael I. Ojovan, Carol M. Jantzen, Rudolf Burcl, Phil Metcalf, Borislava Batandjieva, Alexander Bychkov, Zoran Drace, Ken L. Nash, Gregg J. Lumetta, John D. Vienna, Tae M. Ahn, M. Laraia, Yu V. Puzanov, A.I. Sobolev, S.N. Brykin, O.A. Gorbunova, Vyacheslav Shestopalov, Iurii Shybetskyi, Antonín Vokál, Pawel Stoch, Lars Werme, G.H. Nieder-Westermann, W. Bollingerfehr, Richard Poisson, D. Jackson, A. Baker, R. George, S. Mobbs, David Broughton, Monica Regalbuto, Jay Jones, Steven P. Schneider, Joan M. Miller, Pierre C.F. Wong, W.C.M.H. Meyer, G.R. Liebenberg, B. vd Linde Nel, Jong-Il Yun, Yong Hoon Jeong, Jong Hyun Kim, Zhiwen Fan, Yuemiao Liu, Ju Wang, Guogang Ren, Hiroshi Rindo, Kuniaki Takahashi, Mitsuo Tachibana, O. Farid, K. Shih, H. Yamana, Brian L. Metcalfe, Ian W. Donald, Greg Ruskauff, Bruce Crowe, Sigmund Drellack, V.P. Busygin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0ab8d4e7dd40eb80e7acec273e6ebb9d
https://doi.org/10.1016/b978-0-85709-435-3.50030-6
https://doi.org/10.1016/b978-0-85709-435-3.50030-6
Publikováno v:
The Journal of Chemical Physics. 104:7997-8002
Potential energy surface for the He(1S)+O2(X 3Σ−g) interaction is calculated using the supermolecular unrestricted Mo/ller‐Plesset perturbation theory approach and is analyzed via the perturbation theory of intermolecular forces. The latter has