Zobrazeno 1 - 10
of 10
pro vyhledávání: '"J. F. Gaw"'
Publikováno v:
Chemical Physics Letters. 120:151-158
The evaluation of gradients and second derivatives of the electronic energy of a molecule is discussed for two methods which include electron correlation effects - configuration interaction and perturbation theory. It is shown that numerically stable
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::74249b46873aaacb9154d7539e43c619
https://doi.org/10.1016/0009-2614(85)87031-7
https://doi.org/10.1016/0009-2614(85)87031-7
Publikováno v:
Theoretica Chimica Acta. 71:41-57
Calculations on the hydrogen-bonded complexes HCN⋯HF, H2O⋯HF, ClCN⋯HCl and (CH3)2O⋯HCl are reported. SCF harmonic values for the HF and HCl frequency shifts are in considerable disagreement with experiment, by as much as 100 cm−1. Calculati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8bceacf7d4ade4deb53ea2693a83b3bf
https://doi.org/10.1007/bf00538480
https://doi.org/10.1007/bf00538480
Autor:
J. F. Gaw, Nicholas C. Handy
Publikováno v:
Chemical Physics Letters. 128:182-188
Cubic and quartic internal coordinate force constants are often obtained by a least-squares fit of a set of ab initio energies to an expansion of the potential energy. The reliability of such a procedure can now be determined, since analytic Cartesia
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0829fadd7f96f38efa7ceafec4376287
https://doi.org/10.1016/0009-2614(86)80322-0
https://doi.org/10.1016/0009-2614(86)80322-0
Autor:
Nicholas C. Handy, J. F. Gaw
Publikováno v:
Chemical Physics Letters. 121:321-329
Ab initio third and fourth SCF energy derivatives have been evaluated and employed in the calculation of a series of observable spectroscopic constants for the water and ammonia molecules and their deuterated species. The third derivatives were evalu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::766278f97cda4f3c16ca789311ab4d18
https://doi.org/10.1016/0009-2614(85)87186-4
https://doi.org/10.1016/0009-2614(85)87186-4
Autor:
P. Botschwina, N. C. Handy, L. Halonen, J. F. Gaw, T. K. Ha, M. Lewerenz, M. Quack, N. Sheppard, J. L. Duncan, S. Brodersen, J. E. Baggott, D. W. Law, K. K. Lehmann, J. S. Hutchinson, M. Winnewisser, T. A. Holme, G. D. Carney, G. Duxbury, J. Tennyson, M. S. Child, A. V. Chambers, B. T. Sutcliffe, P. Jensen, R. Marquardt, D. A. Newnham, B. R. Henry, I. M. Mills, S. L. Coy, G. L. Caldow, A. M. Smith, R. Walsh, M. N. R. Ashfold, D. C. McKean, R. O. Watts, E. Carrasquillo, A. L. Utz, F. F. Crim, F. Temps, J. Santamaría, C. Getino-Gonzalez, J. P. Simons, A. García-Ayllón, R. D. Levine
Publikováno v:
J. Chem. Soc., Faraday Trans. 2. 84:1555-1642
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67ac5abd01d51fc5bfecdc7d15a3190d
https://doi.org/10.1039/f29888401555
https://doi.org/10.1039/f29888401555
Publikováno v:
Chemical Physics Letters. 141:166-174
There is much experimental interest in weakly bound cluster ions. Here we present the first ab initio study of ArH3+, ArD3+, ArHD2+, and ArDH2+. Structures and harmonic frequencies are reported at the MP2 level of theory using large basis sets. SCF a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2c6f3bb1f5ffe03dba9059ae9aa4eec
https://doi.org/10.1016/0009-2614(87)85003-0
https://doi.org/10.1016/0009-2614(87)85003-0
Publikováno v:
ChemInform. 20
A quartic force field for H 2 O 2 is presented in terms of curvilinear displacement coordinates, the result of an ab initio calculation with DZP, TZ2P, and TZ2P+ f basis sets. The MP2 method was used for the quadratic part with the SCF method used fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f83cbd0596a5b50d4c2a77d0c979471e
https://doi.org/10.1002/chin.198939003
https://doi.org/10.1002/chin.198939003
Autor:
N. C. Handy, J. F. Gaw
Publikováno v:
Geometrical Derivatives of Energy Surfaces and Molecular Properties ISBN: 9789401085373
A generalized formula for the analytic evaluation of RHF closed-shell third derivatives is presented. This equation avoids numerical instablility due to the near or actual degeneracy of orbital energies in the solution of the coupled perturbed Hartre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::041fb2b375401b4a80194ec0515ca6f5
https://doi.org/10.1007/978-94-009-4584-5_6
https://doi.org/10.1007/978-94-009-4584-5_6
Publikováno v:
Chemischer Informationsdienst. 15
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f252b543252fd977c2033d498f9ee2a4
https://doi.org/10.1002/chin.198435001
https://doi.org/10.1002/chin.198435001
Autor:
Nicholas C. Handy, Julia E. Rice, Roger D. Amos, Emmanuel D. Simandiras, Timothy J. Lee, Robert W. Harrison, Rodney J. Bartlett, William D. Laidig, George Fitzgerald, J. F. Gaw
Publikováno v:
Geometrical Derivatives of Energy Surfaces and Molecular Properties ISBN: 9789401085373
We report the first evaluation of the analytic second derivative of the second order perturbation energy expression. This is the simplest energy expression, which includes electron correlation, which can be analytically differentiated. This implement
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2403526a7fbe9838f39260e10d59eac8
https://doi.org/10.1007/978-94-009-4584-5_14
https://doi.org/10.1007/978-94-009-4584-5_14