Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Jeonghee Seong"'
Autor:
Jeonghee Seong, Janda, Kenneth C.
Publikováno v:
Journal of Chemical Physics; 12/22/1998, Vol. 109 Issue 24, p10873, 12p, 2 Charts, 17 Graphs
Autor:
Jeonghee Seong, Zhi Ru Li, Fu-Ming Tao, Kenneth C. Janda, Nadine Halberstadt, Andreas Rohrbacher, Fernand Spiegelman
Publikováno v:
The Journal of Chemical Physics. 120:7456-7463
The potential energy surface of He2Ne+ has been reinvestigated using a combination of ab initio and diatomics-in-molecule (DIM) calculations. In contrast to the reports of two recent studies the ion is found to have an asymmetric linear He-Ne-He stru
Publikováno v:
The Journal of Physical Chemistry A. 105:2731-2737
The photodissociation of ketene is studied using direct surface-hopping classical trajectories where the energy and gradient are computed on the fly by means of state-averaged complete active space self-consistent field with a double-ζ polarized bas
Publikováno v:
Chemical Physics Letters. 314:501-507
The potential energy curves for the valence states of the HeNe+ ion have been reinvestigated with the goal of resolving an apparent disagreement between experimental and theoretical values of the ground electronic state bond length and bond energy. I
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
Publikováno v:
The Journal of Chemical Physics. 109:10873-10884
The mechanism of short-time charge delocalization in Hen+ clusters, n=3, 14, 40, and 112, is studied using time-dependent wave packets for the electronic states for fixed nuclear positions chosen randomly from quantum Monte Carlo distributions for th
Publikováno v:
The Journal of Physical Chemistry A. 102:9345-9352
Ab initio study on NH+: Transition dipole moments, transition probabilities, and radiative lifetimes
Publikováno v:
International Journal of Quantum Chemistry. 57:79-87
The transition electric dipole moments between low-lying valence states of NH{sup +} are calculated by an ab initio effective valence-shell Hamiltonian (H{sup v}) method. The H{sup v} calculated transition moments are found to be in good agreement wi
Publikováno v:
Chemical Physics Letters. 228:443-450
The ab initio effective valence shell Hamiltonian (Hv) method which recently was extended to calculate molecular properties of valence states as well as energies, is used to calculate transition dipole moments of NH as a function of internuclear dist