Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Benjamin J. Cromarty"'
Publikováno v:
Chemical Physics Letters. 55:482-487
Non-empirical LCAO MO SCF calculations within the Hartree-Fock formalism have been performed on linear and bent conformations of NiCO, for both the states arising from the 3d94s1 and 3d10 electronic configurations of Ni, for ground and core ionized s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::287f72076a046cb8a1f8f3e72f943b7d
https://doi.org/10.1016/0009-2614(78)84019-6
https://doi.org/10.1016/0009-2614(78)84019-6
Publikováno v:
Chemical Physics. 46:43-52
Nonempirical LCAO MO SCF computations have been carried out with basis sets of double zeta quality on the ground state and core hole states of the series XCO(X = CH+3, CF+3, BH3, and BF3). Changes in binding and relaxation energies have been investig
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1aa6a4021091dbb747a5844cd4e468f4
https://doi.org/10.1016/0301-0104(80)85083-x
https://doi.org/10.1016/0301-0104(80)85083-x
Publikováno v:
Journal of Electron Spectroscopy and Related Phenomena. 14:175-185
The two pairs of isomeric molecules HCN, HNC and HNO, HON have been investigated by ab initio LCAO MO SCF methods within the Hartree—Fock formalism for both ground and core ionized states. Although varying only slightly in total computed energy it
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79b301c00b2cdc971fb3881ddd91ea80
https://doi.org/10.1016/0368-2048(78)85066-x
https://doi.org/10.1016/0368-2048(78)85066-x
Publikováno v:
Journal of Electron Spectroscopy and Related Phenomena. 13:85-90
Single orbital contributions to the total relaxation energy accompanying core ionization are computed by means of non-empirical LCAO MO SCF calculations within the ΔSCF formalism for the isoelectronic series CH4, NH3, H2O, HF and Ne. Individual cont
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aa79bd0a3935f9feecc196e12fbb51e5
https://doi.org/10.1016/0368-2048(78)85012-9
https://doi.org/10.1016/0368-2048(78)85012-9
Publikováno v:
Chemical Physics Letters. 51:356-359
Individual orbital contributions to the total relaxation energies accompanying core ionizations in carbon monoxide have been computed within the ΔSCF formalism. The magnitude and sign of the contributions are shown to depend quite markedly on the lo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5c5f12fe2a34bbade59df0bf20b2bb6a
https://doi.org/10.1016/0009-2614(77)80420-x
https://doi.org/10.1016/0009-2614(77)80420-x
Publikováno v:
Journal of Electron Spectroscopy and Related Phenomena. 14:49-58
Non-empirical LCAO MO SCF calculations within the Hartree—Fock formalism have been used to investigate the variation of binding energies and relaxation energies consequent upon core ionization as a function of bond-length variation and applied elec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c793f30508246a785d6b9a625a7b0dd0
https://doi.org/10.1016/0368-2048(78)85054-3
https://doi.org/10.1016/0368-2048(78)85054-3
Autor:
Benjamin J. Cromarty, David T. Clark
Publikováno v:
Theoretica Chimica Acta. 44:181-199
Non-empirical LCAO MO SCF calculations have been carried out on the ground state and core ionized states of some hydrogen bonded dimers, and in the particular case of H2O the trimer has also been investigated. Comparison of absolute and relative bind
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::15cf21abb8fe1c734d732836b933ca18
https://doi.org/10.1007/bf00549101
https://doi.org/10.1007/bf00549101
Publikováno v:
Journal of Electron Spectroscopy and Related Phenomena. 17:237-247
Non-empirical LCAO MO SCF computations have been carried out on the lowest energy singlet and triplet states and corresponding core hole states of the simple carbenes, CH 2 , CHF and CF 2 . An analysis is presented of changes in binding and relaxatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2fe62c03a199c8c14b6fc37c582dab25
https://doi.org/10.1016/0368-2048(79)80014-6
https://doi.org/10.1016/0368-2048(79)80014-6
Autor:
David T. Clark, Benjamin J. Cromarty
Publikováno v:
Chemical Physics Letters. 49:137-140
Ab initio LCAO MO ΔSCF binding energies and relaxation energies have been computed at the STO-4.31G level for linear and branched alkanes (up to C6) and are compared with experimental data. The structural dependence of binding energies and relaxatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6824dfe684a83cb15c4f4f7b0ad27607
https://doi.org/10.1016/0009-2614(77)80459-4
https://doi.org/10.1016/0009-2614(77)80459-4
Publikováno v:
Journal of Electron Spectroscopy and Related Phenomena. 17:149-156
Single orbital relaxation energies have been computed in the ΔSCF formalism for CO as a function of basis set. Investigations have been made of the orbital relaxation energy terms for first row atoms and correlation diagrams are presented for compon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4339696dc0f80b6703a1cecfed4eaa9a
https://doi.org/10.1016/0368-2048(79)85036-7
https://doi.org/10.1016/0368-2048(79)85036-7