Zobrazeno 1 - 10
of 58
pro vyhledávání: '"Conghao Deng"'
Publikováno v:
Chinese Journal of Chemistry. 17:331-335
LCAC-SW method has been extended to study the reaction dynamics for ion-pair formation processes. M+ X2Mt + X2 reaction system involves two potential energy surfaces, i.e., the covalence state (M + X2) and the ionic state (M + X2) and their crossing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eeee5208bb1eb8cb6eae39cc0e888eaa
https://doi.org/10.1002/cjoc.19990170404
https://doi.org/10.1002/cjoc.19990170404
Autor:
Conghao Deng, Yi‐Xuan Wang
Publikováno v:
Chinese Journal of Chemistry. 15:13-16
The matrix elements of the correlation function between symmetric potential harmonics were first simplified into the analytical summation of the grand angular momentum. The correlation-function potential-harmonic and generalized Laguerre function met
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28a0239804a87dfc66d99e9d6eb0d223
https://doi.org/10.1002/cjoc.19970150103
https://doi.org/10.1002/cjoc.19970150103
Publikováno v:
Chinese Journal of Chemistry. 13:19-26
The structural characteristics of silylenoids, H2SiMX, where M = Li or Na and X = F or Cl, have been studied by ab initio calculations. H2SiMX can be represented as adducts of silylene H2Si with alkali metal halogenides, MX. The associative energies
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c8042f106f76047b7bccc6462a2359d5
https://doi.org/10.1002/cjoc.19950130104
https://doi.org/10.1002/cjoc.19950130104
Publikováno v:
Chinese Journal of Chemistry. 13:481-486
The isomeric structures, isomerization and decomposition of silylenoids H2SiMX (MXKF, KC1, LiBr, NaBr and KBr) have been investigated by ab initio molecular orbital theory. These silylenoids have four kinds of very similar equilibrium structures. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::efe2d8e29662936902d047670301cf6d
https://doi.org/10.1002/cjoc.19950130602
https://doi.org/10.1002/cjoc.19950130602
Publikováno v:
Chinese Journal of Chemistry. 9:393-398
Variational transition state theory is used to study the kinetics of the reactions Li + HF and Li + HCl on the BO potential energy surfaces, fitted to ab initio values by Lagana et al. The saddle point, the location of generalized transition state an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27e5422d563b7c3af2cb2e27a19825c5
https://doi.org/10.1002/cjoc.19910090502
https://doi.org/10.1002/cjoc.19910090502
Autor:
Yuxiang Bu, Conghao Deng
Publikováno v:
Chinese Journal of Chemistry. 15:201-210
An accurate scheme for determining the electronic factor of the electron self-exchange reaction in solution is presented in this paper. The wed various activation parameters and slopes of potential energy surfaces are obtained in terms of an improved
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::75173bda2363863f1e16986f8c04fb73
https://doi.org/10.1002/cjoc.19970150303
https://doi.org/10.1002/cjoc.19970150303
Publikováno v:
Chemical Physics Letters. 304:117-120
In this Letter the LCAC–SW method has been extended to study the reaction dynamics for ion-pair formation processes on an M+X2→M++X2− reaction system involving two potential energy surfaces, i.e., the covalence state (M+X2) and the ionic state
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::efe9fc0c30cea10b8f602b9bb97c1e86
https://doi.org/10.1016/s0009-2614(99)00273-0
https://doi.org/10.1016/s0009-2614(99)00273-0
Publikováno v:
Chemical Physics Letters. 304:121-125
A new quantum scattering approach, linear combination of arrangement channels–scattering wavefunction (LCAC–SW) proposed by Deng and co-workers [Sci. China B 24 (1994) 463] is used to calculate the collinear state-to-state reaction probabilities
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dbc3c511cde23b53c2215cafe3b63c91
https://doi.org/10.1016/s0009-2614(99)00274-2
https://doi.org/10.1016/s0009-2614(99)00274-2
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 459:177-186
The structures and properties of the O2+O−2 electron-transfer system in the quartet state are studied in this paper at the UMP2(full)/6-311+G* basis set level, encompassing five selected coupling structures: two T-type, collinear, parallel and cros
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc397a3d1712f82ec6e3de2c51afc47f
https://doi.org/10.1016/s0166-1280(98)00263-2
https://doi.org/10.1016/s0166-1280(98)00263-2
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 459:145-154
According to the basic features of electron-transfer reactions, a new theoretical model is presented for determining accurately various electron-transfer kinetics parameters. The potential-energy surfaces and relevant geometrical parameters for the m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5472c9901d421269eff9d00d6d196cc6
https://doi.org/10.1016/s0166-1280(98)00262-0
https://doi.org/10.1016/s0166-1280(98)00262-0