Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Bradley J. Deleeuw"'
Publikováno v:
International Journal of Quantum Chemistry. 36:345-354
The requirements for very accurate ab initio quantum chemical prediction of dissociation energies are examined using a detailed investigation of the nitrogen molecule. Although agreement with experiment to within 1 kcal/mol is not achieved even with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3f316103573082193d2a06699689d657
https://doi.org/10.1002/qua.560360838
https://doi.org/10.1002/qua.560360838
Autor:
‡ Paul O'Leary, Brian J. Duke, Henry F. Schaefer, J. Russell Thomas, and Bradley J. DeLeeuw, Brian O'Leary
Publikováno v:
The Journal of Physical Chemistry. 100:7372-7379
Ab initio molecular quantum mechanics has been used to study the potential energy surface of the AlGaH2 system, utilizing DZP basis sets in conjunction with five correlated methods, the most highly...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d187db1cd57874b5cbc33fa7b35065a4
https://doi.org/10.1021/jp952420u
https://doi.org/10.1021/jp952420u
Autor:
Bradley J. DeLeeuw, ‡ Paul O'Leary, Henry F. Schaefer, Brian J. Duke, J. Russell Thomas, Brian O'Leary
Publikováno v:
The Journal of Chemical Physics. 102:6525-6536
Ab initio molecular orbital theory has been used to study the controversial potential energy surface of the ethylenedione anion C2O−2. Seven different basis sets, the largest being triple zeta plus two polarization functions and one set of higher a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4b6163742d01723b957262e42b300314
https://doi.org/10.1063/1.469366
https://doi.org/10.1063/1.469366
Publikováno v:
Molecular Physics. 84:1109-1126
Ab initio molecular electronic structure theory has been used to study two likely candidates for the quintet ground state of CrH2 at the self-consistent field, the single and double excitation configuration interaction (CISD), the single and double e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb00c7e4788741c41f9ccc926973170c
https://doi.org/10.1080/00268979500100781
https://doi.org/10.1080/00268979500100781
Publikováno v:
The Journal of Chemical Physics. 102:1280-1287
Ab initio electronic structure theory has been employed in order to investigate the ground state potential energy hypersurfaces of the HBO–BOH system. Geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities of two equ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9afe34b6e4b53bb44dcaa86e56f96195
https://doi.org/10.1063/1.468916
https://doi.org/10.1063/1.468916
Publikováno v:
The Journal of Chemical Physics. 101:3006-3017
A study of first and second derivatives of the orbital, electronic, nuclear, and total energies for closed‐shell self‐consistent‐field (SCF) wave functions has been applied to the ground state HBO–BOH and AlOH–HAlO potential energy hypersur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a2113faefa57f193dc70592644842734
https://doi.org/10.1063/1.467614
https://doi.org/10.1063/1.467614
Publikováno v:
The Journal of Chemical Physics. 100:4969-4980
First and second derivatives of the orbital, electronic, nuclear, and total energies for the self‐consistent‐field (SCF) wave function have been used to study the triplet state of the CCH2 and HCCH molecules. The diagonal elements of the Lagrangi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::888f0d731edf077ae874f4b1832bb43d
https://doi.org/10.1063/1.467216
https://doi.org/10.1063/1.467216
Autor:
J. R. Thomas, Henry F. Schaefer, Yukio Yamaguchi, Bradley J. DeLeeuw, George Vacek, T. D. Crawford
Publikováno v:
The Journal of Chemical Physics. 99:403-416
Analytic gradient methods have been used to predict the equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared (IR) intensities of HCN, HNC, CO2, CH4, NH4+, HCCH, H2O, H2CO, NH3, and FCCH at the self‐consistent‐fie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e708f326b297b527e8db9e66e3c698b6
https://doi.org/10.1063/1.465764
https://doi.org/10.1063/1.465764
Publikováno v:
The Journal of Chemical Physics. 98:8704-8709
Ab initio molecular electronic structure theory has been used to study the AlOH–HAlO unimolecular isomerization reaction on the singlet ground state potential energy surface. Electron correlation effects were included via configuration interaction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1addff90d962daad0539c01f153660ce
https://doi.org/10.1063/1.464478
https://doi.org/10.1063/1.464478
Publikováno v:
The Journal of Chemical Physics. 98:4766-4776
Triplet vinylidene, first predicted to have a sizeable barrier to unimolecular rearrangement in 1978 by theory, has now been observed under three different sets of experimental conditions. In order to quantitatively characterize the potential energy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dae56de5dcc9d727acc67247cdb62fc4
https://doi.org/10.1063/1.464980
https://doi.org/10.1063/1.464980