Zobrazeno 1 - 10
of 18
pro vyhledávání: '"N. S. Ostlund"'
Publikováno v:
International Journal of Quantum Chemistry. 1:293-305
Progress in the development of self-consistent molecular-orbital methods for all valence electrons using zero differential overlap approximations is reviewed. Calculations of equilibrium bond lengths, bond angles, bending force constants, electric di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fffa3ecf0391a7fbb659f9cbf4981eeb
https://doi.org/10.1002/qua.560010635
https://doi.org/10.1002/qua.560010635
Publikováno v:
Journal of the American Chemical Society. 92:11-18
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f3c3e813b058d40252f33159af78ee37
https://doi.org/10.1021/ja00704a002
https://doi.org/10.1021/ja00704a002
Publikováno v:
Journal of the American Chemical Society. 92:4497-4506
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::005af005c830708f1c4f1ce44bd55d13
https://doi.org/10.1021/ja00718a001
https://doi.org/10.1021/ja00718a001
Publikováno v:
The Journal of Chemical Physics. 49:2960-2964
A general method is proposed for quantum‐mechanical study of physical properties of molecules involving polarization or distortion of the electronic structure. This consists of the calculation of self‐consistent molecular orbital wavefunctions (s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::64b97c407c9e6f4ad9d4f0675fd9cd19
https://doi.org/10.1063/1.1670536
https://doi.org/10.1063/1.1670536
Publikováno v:
Journal of the American Chemical Society. 92:1-11
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cac2ae62e665b871a3c226cf23fb38bc
https://doi.org/10.1021/ja00704a001
https://doi.org/10.1021/ja00704a001
Publikováno v:
Journal of the American Chemical Society. 92:4151-4157
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::701a5e418228a8bda562613c6d94e9e2
https://doi.org/10.1021/ja00717a001
https://doi.org/10.1021/ja00717a001
Publikováno v:
Journal of Magnetic Resonance (1969). 1:298-301
The contact contribution to nuclear spin coupling is calculated using single determinant ab initio wavefunctions and the Finite Perturbation Method. For the small number of molecules studied, minimal Slater-type basis sets do not appear promising for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e4dcaa06354efff45f3d1a04c0e87ff
https://doi.org/10.1016/0022-2364(69)90068-7
https://doi.org/10.1016/0022-2364(69)90068-7
Publikováno v:
The Journal of Chemical Physics. 49:2965-2970
The finite pertubation method developed in the first paper of this series is applied to isotropic nuclear‐spin coupling constants, assuming that only a Fermi contact mechanism couples the electron and nuclear spins. Results for some simple systems
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::59b29df509a1ff33d3951048d93fecc6
https://doi.org/10.1063/1.1670537
https://doi.org/10.1063/1.1670537
Publikováno v:
Journal of the American Chemical Society. 92:4506-4512
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::13687060bc45e41c99857089cff6c636
https://doi.org/10.1021/ja00718a002
https://doi.org/10.1021/ja00718a002
Publikováno v:
Journal of the American Chemical Society. 99:5246-5248
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::be1955f4f10eb99c59f4098c1820a94f
https://doi.org/10.1021/ja00458a003
https://doi.org/10.1021/ja00458a003