Zobrazeno 1 - 10
of 20
pro vyhledávání: '"C. F. Melius"'
Publikováno v:
International Journal of Chemical Kinetics. 28:693-703
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::288c25f4a2056cc220bb2bb8a3502fd5
https://doi.org/10.1002/kin.8
https://doi.org/10.1002/kin.8
Publikováno v:
The Journal of Physical Chemistry. 100:8737-8747
An ab initio bond additivity corrected quantum chemistry procedure has been applied to the development of a data base for thermochemistry of C/H/F/O species. This information has been used to construct a chemical kinetic mechanism for the prediction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::561cd8768145611054638a1cf1a4bef5
https://doi.org/10.1021/jp952467f
https://doi.org/10.1021/jp952467f
Publikováno v:
The Journal of Physical Chemistry. 99:7473-7481
The kinetics and product branching of the HCO + NO{sub 2} reaction have been studied at room temperature using laser flash kinetic spectroscopy and modeled with microcanonical variational RRKM theory. The rate constant for the disappearance of HCO ra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a7a04e84388772cea088ba65ebd2acb6
https://doi.org/10.1021/j100019a033
https://doi.org/10.1021/j100019a033
Publikováno v:
The Journal of Physical Chemistry. 97:5040-5045
The reaction of HO 2 +formaldehyde is characterized at both the semiempirical and ab initio levels. It is shown that semiempirical methods do not furnish the information necessary to rationalize the kinetics of the formation of OOCH 2 OH. The mechani
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2c8f8612726ffafb7cce114e94cb5396
https://doi.org/10.1021/j100121a031
https://doi.org/10.1021/j100121a031
Publikováno v:
ChemInform. 27
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7022a2198f58e1b6476cac6d3b9fa8f1
https://doi.org/10.1002/chin.199636019
https://doi.org/10.1002/chin.199636019
Autor:
C. F. Melius, William A. Goddard
Publikováno v:
Physical Review A. 10:1541-1558
The charge-transfer processes occurring in collisions of Li + Na+ and Na + Li+ have been studied theoretically using the molecular-wave-function approach. The wave functions and Born-Oppenheimer breakdown terms were evaluated using rigorous methods.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cbf90631bb129d9da0f00aaa93988463
https://doi.org/10.1103/physreva.10.1541
https://doi.org/10.1103/physreva.10.1541
Publikováno v:
The Journal of Physical Chemistry. 89:4647-4654
Energies from ab initio electronic structure calculations, combined with empirically derived bond correction factors for Si-H and Si-Cl bonds, have been used to derive a consistent set of heats of formation for the complete set of SiH/sub n/, SiCl/su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::46c7cdd1f290568da7905f65918e32ac
https://doi.org/10.1021/j100267a046
https://doi.org/10.1021/j100267a046
Autor:
C. F. Melius, M. I. Baskes
Publikováno v:
Zeitschrift für Physikalische Chemie. 116:19-29
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::62b60da3adb37b6261a91ca5d3ef24d7
https://doi.org/10.1524/zpch.1979.116.116.019
https://doi.org/10.1524/zpch.1979.116.116.019
Publikováno v:
Radiation Effects. 53:111-120
The energies of formation and migration of various rare gas-point defect complexes in an f.c.c. nickel lattice have been calculated for He, Ne, Ar, Kr, and Xe. Formation energies of rare gas atoms at interstitial sites are compared with those in subs
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a0d55d3a6a33aa2d0040981d75c203a8
https://doi.org/10.1080/00337578008207108
https://doi.org/10.1080/00337578008207108
Autor:
C F Melius
Publikováno v:
Journal of Physics B: Atomic and Molecular Physics. 7:1692-1697
It is found that the thermal energy charge transfer process in metal vapour lasers does not occur via the two-state 'near-resonant' charge transfer process. Instead, an alternative mechanism is proposed involving curve crossings of molecular states f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c5fe7082342d43c5a7f6089b565c392e
https://doi.org/10.1088/0022-3700/7/13/014
https://doi.org/10.1088/0022-3700/7/13/014