Zobrazeno 1 - 10
of 210
pro vyhledávání: '"Edward F. Hayes"'
Publikováno v:
International Journal of Quantum Chemistry. 3:113-117
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5860a17be90168eef1206da9885c86c
https://doi.org/10.1002/qua.560030716
https://doi.org/10.1002/qua.560030716
Autor:
James L. Gole, Edward F. Hayes
Publikováno v:
International Journal of Quantum Chemistry. 4:519-525
Non-empirical LCAO-MO-SCF calculations are reported for the ground state and some excited states of FO2 and ClO2 in both the symmetrical, C2v and unsymmetrical, Cs, geometries. In the case of FO2 the unsymmetric configuration, FOO, is found to be muc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ecc0ca26cebd642f5b9c68a538811832
https://doi.org/10.1002/qua.560040716
https://doi.org/10.1002/qua.560040716
Autor:
Richard C. Liedtke, Peter A. Kollman, Edward F. Hayes, Phil Pendergast, Stephen Rothenberg, Maurice E. Schwartz
Publikováno v:
International Journal of Quantum Chemistry. 10:77-83
The concept of a quantum chemical system (QCS) as a viable and useful tool in quantum chemical calculations requires that the system be continuously modified and expanded to handle new developments. The MOLE QCS, as originally conceived, was designed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ff5c00fc2cc95cc3b2e616a6a033b87e
https://doi.org/10.1002/qua.560100807
https://doi.org/10.1002/qua.560100807
Publikováno v:
International Journal of Quantum Chemistry. 12:337-341
The Feshbach projection operator formalism has been employed to calculate the energies of compound slate resonances in some collinear atom—diatom systems. Comparison with available close-coupled scattering calculations for the same systems shows th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4c74b311fa12d4029f055ca861c76f70
https://doi.org/10.1002/qua.560120840
https://doi.org/10.1002/qua.560120840
Autor:
Stephen Rothenberg, With Peter Kollman, Maurice E. Schwartz, Edward F. Hayes, Leland C. Allen
Publikováno v:
International Journal of Quantum Chemistry. 4:715-725
A Quantum Chemistry System is proposed as a solution to the problem of implementing new techniques to study molecular structure. The criteria for such a system are described and the MOLE Quantum Chemistry System is presented as a demonstration of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8676b6600122bd6a2dc4ec5220059f03
https://doi.org/10.1002/qua.560040736
https://doi.org/10.1002/qua.560040736
Publikováno v:
The Journal of Chemical Physics. 110:6673-6693
A new hybrid numerical technique which utilizes both the DVR (Discrete Variable Representation) and FBR (Finite Basis Representation) to solve for the full 5D surface functions in the three-atom problem in hyperspherical coordinates for nonzero total
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::499c8c1fa9f9dcdc396a8c8e34e8d7fe
https://doi.org/10.1063/1.478574
https://doi.org/10.1063/1.478574
Publikováno v:
The Journal of Chemical Physics. 110:5065-5078
The high resolution, laser-induced fluorescence A 2Σ+↔X 2Π spectra of the Ne⋅SH van der Waals complex and its deuterated analog are reported. The rotational analyses provide information about the fine, hyperfine, spin–rotation, and parity int
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c1886a0ea70e54a814582e23b5e9daa3
https://doi.org/10.1063/1.478395
https://doi.org/10.1063/1.478395
Publikováno v:
The Journal of Chemical Physics. 110:2365-2375
Results of a six-dimensional treatment of the rotation–vibration Hamiltonian for (HF)2 are presented. Energies of 40(J+1) states for J⩽4 are reported. These energies and the corresponding wave functions are used to analyze rotation–vibration in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::54bee2e9f1f430f05e9f52b3f4bd4a5a
https://doi.org/10.1063/1.478235
https://doi.org/10.1063/1.478235
Publikováno v:
The Journal of Chemical Physics. 110:2354-2364
An algorithm for calculating rotation–vibrational energy levels and wave functions for AB–CD tetra-atomic systems is presented. By transforming the wave equation into a large sparse eigenvalue problem, we can take advantage of the implicitly rest
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a04276c0d4f73b38cdd185b91d8a597
https://doi.org/10.1063/1.477971
https://doi.org/10.1063/1.477971
Autor:
Terry A. Miller, Edward F. Hayes, Christopher C. Carter, Prakashan P. Korambath, Hee-Seung Lee, Anne B. McCoy
Publikováno v:
The Journal of Chemical Physics. 110:1508-1520
The high resolution laser-induced fluorescence spectra of the Kr⋅OH van der Waals complex and its deuterated analog are reported. The rotational analysis provides information about the observed fine, hyperfine, spin-rotation, and parity interaction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::458de82827d2c16972a160e7157d3d5f
https://doi.org/10.1063/1.478024
https://doi.org/10.1063/1.478024