Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Guan‐Zhi Ju"'
Publikováno v:
Chinese Journal of Chemistry. 9:404-409
The structures of lithochlorosilylenoid H2SiLiCl have been studied by RHF/STO-3G gradient method. Four equilibrium states and three isomerization transition states are located. The calculation shows that the structure with three-membered ring is the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f49ea9736129230ceb47ff216cbd845
https://doi.org/10.1002/cjoc.19910090504
https://doi.org/10.1002/cjoc.19910090504
Autor:
Guan‐Zhi Ju, Wen‐Sheng Bian
Publikováno v:
Chinese Journal of Chemistry. 11:113-119
The calculated TST-CEQ state-selected reaction cross sections and rate constants for the exchange reaction of H+ClH are reported. It is found that, although the collinear probabilities exhibit the oscillating behaviour, the TST-CEQ cross sections do
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::007d614274249e9a92d87acd032a50d2
https://doi.org/10.1002/cjoc.19930110203
https://doi.org/10.1002/cjoc.19930110203
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
Publikováno v:
Journal of Molecular Structure. 609:11-18
We have obtained two initial complexes (linear HPHCl and HPClH), and studied the reaction mechanism of singlet radical phosphinidene with polar hydrogen chloride molecule by ab initio molecular orbital theory at HF/6-31G(d), MP2(fc)/6-311+G(d,p) and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::20686212f1b452efc44f49344627974e
https://doi.org/10.1016/s0022-2860(01)00860-2
https://doi.org/10.1016/s0022-2860(01)00860-2
Publikováno v:
International Journal of Quantum Chemistry. 73:417-424
Reaction mechanisms between AlH (1Σ) and HF molecule are theoretically investigated. Ab initio calculations demonstrate that there are two parallel reaction channels: one is an addition reaction to give H2AlF via the three-membered ring transition s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8170f75c4153e48e376ec988e4efbb49
https://doi.org/10.1002/(sici)1097-461x(1999)73:5<417::aid-qua4>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1999)73:5<417::aid-qua4>3.0.co
Autor:
Ning Ju, Guan-Zhi Ju
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 397:103-106
This article presents the intrapair and interpair electron correlation energies of the NaF2. The total interpair correlation energy predominates. Thus, the interpair correlation energy is very important in building models for correcting post Hartree-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::89ab86f21f93a29361445b034d7ada5a
https://doi.org/10.1016/s0166-1280(96)04947-0
https://doi.org/10.1016/s0166-1280(96)04947-0
Autor:
Guan-Zhi Ju, Ning Ju
Publikováno v:
Physical Review A. 55:2640-2643
The interpair and intrapair electron pair correlation energies of the low-energy $^{2}$ ${\mathrm{A}}_{1}$ excited state of ${\mathrm{NaCl}}_{2}$ have been analyzed and compared with the corresponding energies of the ground $^{2}$ ${\mathrm{B}}_{2}$
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cd3e40cbd267c79e1ad90f7d8e66c9a0
https://doi.org/10.1103/physreva.55.2640
https://doi.org/10.1103/physreva.55.2640
Autor:
Guan-Zhi Ju, Ning Ju
Publikováno v:
International Journal of Quantum Chemistry. 64:171-174
This article presents the intrapair and interpair electron correlation energies of LiF2. The total interpair correlation energy predominates. Hence, in building models for correcting post-Hartree–Fock calculations to obtain accurate electron correl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::66436bb420545e30f9068dfb36d67d57
https://doi.org/10.1002/(sici)1097-461x(1997)64:2<171::aid-qua3>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1997)64:2<171::aid-qua3>3.0.co
Publikováno v:
International Journal of Quantum Chemistry. 54:299-304
This article reports the intrapair and interpair electron correlation energies of the radical NaCl2. The total interpair correlation energy dominates. Hence, the interpair electron correlation energy must be considered in building models for correcti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::49f86389506fc8d18f867bedfe931f87
https://doi.org/10.1002/qua.560540505
https://doi.org/10.1002/qua.560540505
Publikováno v:
The Journal of Physical Chemistry. 97:5882-5885
This paper reports the transition energies of the low-lying valence states of some alkali-metal dihalide (MX 2 ) systems using the multireference single- and double-excitation configuration interaction method. The effect of the alkali metal on the ve
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f11c945ee853519af2daf103375d8b93
https://doi.org/10.1021/j100124a017
https://doi.org/10.1021/j100124a017