Zobrazeno 1 - 10
of 39
pro vyhledávání: '"Herbert W. Jones"'
Autor:
Herbert W. Jones
Publikováno v:
International Journal of Quantum Chemistry. 28:157-163
Formulas for two-center exchange integrals using Slater-type orbitals with equal screening constants are produced by employing computer algebra in the implementation of the Lowdin alpha function method which expands displaced orbitals in an infinite
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0580d8763bc02238bc44e0a6f14e8c7d
https://doi.org/10.1002/qua.560280815
https://doi.org/10.1002/qua.560280815
Publikováno v:
International Journal of Quantum Chemistry. 14:483-488
A derivation of Sharma's expansion in spherical harmonics of a Slater-type orbital about a displaced origin is carried out in a more transparent manner with the assistance of a computer. The resulting Lowdin alpha function for the radial dependence i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fcfa5bed9b6833c87783fc52847c5d1a
https://doi.org/10.1002/qua.560140842
https://doi.org/10.1002/qua.560140842
Publikováno v:
International Journal of Quantum Chemistry. 100:199-205
The strategy of using expansions in spherical harmonics of displaced Slater-type (exp(−αx)) orbitals to evaluate multicenter molecular integrals is applied to three-centered nuclear attraction integrals (potential due to the product of separated S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::613da8fabdbc43b54ed0e2bcc0da752b
https://doi.org/10.1002/qua.20089
https://doi.org/10.1002/qua.20089
Autor:
Herbert W. Jones, J. L. Jain
Publikováno v:
International Journal of Quantum Chemistry. 80:842-847
It would seem that limiting computer computations to numbers with a fixed number of decimal digits would inhibit flexibility. Software programs such as Mathematica permit numerical algebra to be done exactly in terms of the ratio of integers. Hence,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::759c9944f2a35058c50bc18fa2d04789
https://doi.org/10.1002/1097-461x(2000)80:4/5<842::aid-qua33>3.0.co
https://doi.org/10.1002/1097-461x(2000)80:4/5<842::aid-qua33>3.0.co
Publikováno v:
Physical Review E. 59:2412-2423
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c346ee18bc5050d495547a67fb529346
https://doi.org/10.1103/physreve.59.2412
https://doi.org/10.1103/physreve.59.2412
Autor:
Ahmed Bouferguene, Herbert W. Jones
Publikováno v:
The Journal of Chemical Physics. 109:5718-5729
The mathematical foundation of the methods using addition theorems to evaluate multicenter integrals over Slater-type orbitals is actually well understood. However, many numerical aspects of such approaches still require further investigations. In th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1eb99eb91d994310ac0c2f8e2466f85b
https://doi.org/10.1063/1.477194
https://doi.org/10.1063/1.477194
Publikováno v:
International Journal of Quantum Chemistry. 70:89-93
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::30dc829b0b8e3b6d3118b5cf7d1e9a0c
https://doi.org/10.1002/(sici)1097-461x(1998)70:1<89::aid-qua6>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1998)70:1<89::aid-qua6>3.0.co
Autor:
Herbert W. Jones
Publikováno v:
International Journal of Quantum Chemistry. 61:881-889
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f5131c2843263fb7a351ebe7a265ba97
https://doi.org/10.1002/(sici)1097-461x(1997)61:6<881::aid-qua1>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1997)61:6<881::aid-qua1>3.0.co
Autor:
Herbert W. Jones, J. L. Jain
Publikováno v:
International Journal of Quantum Chemistry. 60:1257-1260
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bd7d8e062dc4b911dbd67b48cdf4f0f3
https://doi.org/10.1002/(sici)1097-461x(1996)60:7<1257::aid-qua6>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1996)60:7<1257::aid-qua6>3.0.co
Autor:
Herbert W. Jones
Publikováno v:
International Journal of Quantum Chemistry. 51:417-423
The strategy of using expansions in spherical harmonics of displaced Slater-type orbitals for the evaluation of multicenter molecular integrals is reviewed and projected. Our Lowdin α-function method is augmented by computer algebra and C, E, and F
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0b7d179c5046d689a4ca0aff1d5f9be6
https://doi.org/10.1002/qua.560510609
https://doi.org/10.1002/qua.560510609