Zobrazeno 1 - 8 of 8 pro vyhledávání: '"Edward A. Salter"'
2
Computation of the conventional strain energy in oxaziridine
Autor: Lee L. Turner, Lydia L. Lewis, David H. Magers, Edward A. Salter
Publikováno v: Journal of Molecular Structure: THEOCHEM. 592:161-171
The conventional strain energy for oxaziridine is determined within the isodesmic, homodesmotic, and hyperhomodesmotic models. Using these models, the conventional strain energy for cyclopropane, cyclobutane, cyclopentane, and cyclohexane are also co
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::14e772a29f72b9bd09a8ba0496bde332
https://doi.org/10.1016/s0166-1280(02)00237-3
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3
Investigations of trans-Rh(PY3)2(CO)X (X = NCO, NCS; Y = H, Me, Ph) complexes using density functional theory
Autor: Andrzej Wierzbicki, Edward A. Salter
Publikováno v: Journal of Molecular Structure: THEOCHEM. 425:101-105
In our computational study of trans-Rh(PH3)2(CO)X (X = NCO, NCS), we employed the Becke hybrid three-parameter DFT method using the Lee, Yang and Parr correlation functional (B3LYP) and the double-ζ plus polarization basis set (DZP). Our optimized c
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2be96a992a44a4ef9c91348a7141869a
https://doi.org/10.1016/s0166-1280(97)00210-8
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5
Property evaluation and orbital relaxation in coupled cluster methods
Autor: Rodney J. Bartlett, Hideo Sekino, Edward A. Salter
Publikováno v: The Journal of Chemical Physics. 87:502-509
Molecular electronic properties such as dipole moments, polarizabilities and hyperpolarizabilities and quadrupole moments and polarizabilities, and spin properties such as hyperfine splitting constants and nuclear magnetic coupling constants are pred
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7e48875face02b4489a5e0eaf0da0dd3
https://doi.org/10.1063/1.453596
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7
Analytic energy derivatives in many‐body methods. I. First derivatives
Autor: Rodney J. Bartlett, Gary W. Trucks, Edward A. Salter
Publikováno v: The Journal of Chemical Physics. 90:1752-1766
Second derivatives of the energy correspond to second‐order response properties and molecular force constants. Currently, both the theory and application of analytic second derivatives in many‐body methods are limited to second‐order perturbati
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::bf603955a4cff06c06ab4062d91b134b
https://doi.org/10.1063/1.456069
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