AbstractAbstract
[en] Infrared spectrum and NMR chemical shifts of Si(CH3)2O double free radical were calculated employing density functional theory (DFT) with the basis sets 6-311 + G(2d, p). Excited states, dipole moment and energy of Si(CH3)2O double free radical were also calculated using time dependent density function theory (TD-DFT) with the same basis sets. It is found that the external electric field along the X, Y and Z axis affect differently on the excited states and other properties of Si(CH3)2O double free radical. (author)
Primary Subject
Source
7 figs., 2 tabs., 16 refs.
Record Type
Journal Article
Journal
Chinese Journal of Atomic and Molecular Physics; ISSN 1000-0364;
; v. 21(2); p. 203-209

Country of publication
Reference NumberReference Number
INIS VolumeINIS Volume
INIS IssueINIS Issue
Zhang Yongfeng; Wang Meishan; Yang Chuanlu; Ma Meizhong; Pang Weixiu; Ma Rongcai, E-mail: mswang1971@163.com2008
AbstractAbstract
[en] The ionization spectrum of sulfur dioxide has been successfully studied by using the symmetry-adapted-cluster configuration-interaction (SAC-CI) general-R and SD-R methods and the basis set correlation-consistent polarized valence triple-zeta (cc-pVTZ). The SAC-CI general-R method reproduces the experimental spectrum well for both the main peaks and the satellite peaks of ionization spectrum of SO2. The sequence of ionic states corresponding to main peaks of SO2 has been re-determined according to the SAC-CI conclusions and it is reordered as X-bar 2A1, Ã2B2, B-bar 2A2, C-bar 2B1, D-bar 2A1, Ē2B2 and F-bar 2A1. Besides, the equilibrium structures and adiabatic ionization potentials (AIPs) of ionic states of main peaks of SO2 are calculated by using the SAC-CI SD-R method. (atomic and molecular physics)
Primary Subject
Source
Available from http://dx.doi.org/10.1088/1674-1056/17/11/034; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
Chinese Physics. B; ISSN 1674-1056;
; v. 17(11); p. 4163-4169

Country of publication
Reference NumberReference Number
INIS VolumeINIS Volume
INIS IssueINIS Issue
AbstractAbstract
[en] The possible geometrical and electronic structures of small Aun (n=2-9) clusters are optimized by mean of density functional theory (DFT). The effects of electron correlation is included in these calculations. The ground state equilibrium geometries and the atomization energies of Aun(n=2-9) clusters have been calculated. It is shown that the atomization energy per atom increases with the cluster size. The energy level distribution, the Fermi levels and HOMO-LUMO gaps are investigated. Meanwhile, the electron affinities (EAs) and the ionization potentials (IPs) are calculated. The results are in excellent agreement with those of experiment. The even-odd effects of Fermi energy levels, IPs and EAs with the cluster size are explained
Primary Subject
Record Type
Journal Article
Journal
Acta Physica Sinica; ISSN 1000-3290;
; v. 53(6); p. 1766-1771

Country of publication
Reference NumberReference Number
INIS VolumeINIS Volume
INIS IssueINIS Issue