Zobrazeno 1 - 10
of 17
pro vyhledávání: '"L. J. Massa"'
Publikováno v:
International Journal of Quantum Chemistry. 24:517-525
Attention is drawn to the importance of including the restrictions of quantum mechanics in a description of x-ray coherent diffraction. A numerical algorithm accomplishing this is presented in the form of iterative density matrix equations. These are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d125808a54e31f5755d10bf69fc69299
https://doi.org/10.1002/qua.560240856
https://doi.org/10.1002/qua.560240856
Autor:
Leon Cohen, L. J. Massa
Publikováno v:
International Journal of Quantum Chemistry. 18:167-173
In the Frost local energy method a “best” wavefunction is determined by minimizing the variance of the local energy. Certain simplifications in Frost's method may be obtained by working with the hierarchy equations for reduced density matrices wh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::267cff648f1584186ce4b8e85a1af850
https://doi.org/10.1002/qua.560180821
https://doi.org/10.1002/qua.560180821
Publikováno v:
Physical Review B. 46:9237-9239
We show how the one-electron thermally averaged density matrix \ensuremath{\rho}(1',1,T)==〈${\mathrm{\ensuremath{\Psi}}}^{\mathrm{*}}$(1')\ensuremath{\Psi}(1)〉==N〈Fd(2,...,N)${\mathrm{\ensuremath{\Psi}}}^{\mathrm{*}}$ (1',...,n)\ensuremath{\Psi
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https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df939d66eec59e96d6c0fd8fdbd62acc
https://doi.org/10.1103/physrevb.46.9237
https://doi.org/10.1103/physrevb.46.9237
Autor:
M. J. Goldberg, L. J. Massa
Publikováno v:
International Journal of Quantum Chemistry. 24:113-126
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed03afeac642e57fbfb38f517b0a3d5a
https://doi.org/10.1002/qua.560240110
https://doi.org/10.1002/qua.560240110
Publikováno v:
The Journal of Chemical Physics. 75:5393-5397
Calculations at the ab initio level with an extended basis set including polarization functions have been performed in order to study the possible existence of ion–induced dipole clusters like H3− in the interstellar medium. Configuration interac
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https://explore.openaire.eu/search/publication?articleId=doi_________::013a294e24a64019667bdccfa6539a39
https://doi.org/10.1063/1.441939
https://doi.org/10.1063/1.441939
Autor:
L. J. Massa, C. A. Frishberg
Publikováno v:
Acta Crystallographica Section A. 38:93-98
The coherent X-ray diffraction experiment may be used to determine an electron density matrix for a crystal. Equations are displayed whose purpose is to convert measured scattering intensities (or structure factors) into a density matrix correspondin
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https://explore.openaire.eu/search/publication?articleId=doi_________::4b5ecbb60004f5f5131560a2cd158994
https://doi.org/10.1107/s0567739482000175
https://doi.org/10.1107/s0567739482000175
Autor:
C. Frishberg, L. J. Massa
Publikováno v:
Physical Review B. 24:7018-7024
X-ray structure-factor data can be used to obtain an electron-density matrix corresponding to a wave function that is a single determinant of orbitals. Equations are derived which treat this problem for the case of electronic open shells. The equatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0b9bb2fa0a8a4c1c9ee44058ac7c6ccd
https://doi.org/10.1103/physrevb.24.7018
https://doi.org/10.1103/physrevb.24.7018
Autor:
L. J. Massa, William L. Clinton
Publikováno v:
Physical Review Letters. 29:1363-1366
We present a method for the conversion of x-ray diffraction data into an electron density which reflects the antisymmetry of the $N$-electron wave function.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::969990bebc121e7cc46cd5a18971f40e
https://doi.org/10.1103/physrevlett.29.1363
https://doi.org/10.1103/physrevlett.29.1363
Publikováno v:
International Journal of Quantum Chemistry. 4:625-630
Extended Gaussian orbital basis set calculations have been carried out on an assumed staggered and eclipsed classical geometrical configuration of C2H. The best total energies obtained for these geometries were −78.170692 a.u. and −78.170674 a.u.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ba9b566e8ef8c233895845fd8d065fb
https://doi.org/10.1002/qua.560040609
https://doi.org/10.1002/qua.560040609
Autor:
L. J. Massa, A. M. Sapse
Publikováno v:
The Journal of Organic Chemistry. 45:719-721
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ad21d5c83dccbe8a6b3f7092783b0798
https://doi.org/10.1021/jo01292a034
https://doi.org/10.1021/jo01292a034