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David W. Schwenke

Veröffentlichungen von David W. Schwenke zu Schwenke, David W.. ->
weitere Veröffentlichungen von David W. Schwenke:
A first principle effective Hamiltonian for including nonadiabatic effects for H2+ and HD+ (2001)
Calculations of rate constants for the three-body recombination of H2 in the presence of H2 (1988)
A theoretical prediction of hydrogen molecule dissociation-recombination rates including an accurate treatment of internal state nonequilibrium effects (1990)
The optimization of single mode basis functions for polyatomic vibrational problems with application to the water molecule (1992)
Comparison of cross sections from the quasi-classical trajectory method and the jz-conserving centrifugal sudden approximation with accurate quantum results for an atom-rigid nonlinear polyatomic collision (1993)
Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions (1988)
Variational basis-set calculations of accurate quantum mechanical reaction probabilities (1987)
Control of chemical reactivity by quantized transition states (1992)
Global control of suprathreshold reactivity by quantized transition states (1991)
A new method for the direct calculation of resonance parameters with application to the quasibound states of the H2X1Σ g + system (1988)
The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data (1997)
Convergence testing of the analytic representation of an ab initio dipole moment function for water: Improved fitting yields improved intensities (2000)
A fast Fourier transform method for the quasiclassical selection of initial rovibrational states of triatomic molecules (1995)
Erratum: Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules [J. Chem. Phys. 82, 2418 (1985); 84, 4113(E) (1986)] (1987)
Accurate partial resonance widths for collinear reactive collisions (1987)
Veröffentlichungen zu Schwenke, David W..
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1
Schwenke, David W. A first principle effective Hamiltonian for including nonadiabatic effects for H2+ and HD+
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 114, No. 4 (2001), p. 1693-1699
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2001
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2
Schwenke, David W. Calculations of rate constants for the three-body recombination of H2 in the presence of H2
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 89, No. 4 (1988), p. 2076-2091
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1988
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3
Schwenke, David W. A theoretical prediction of hydrogen molecule dissociation-recombination rates including an accurate treatment of internal state nonequilibrium effects
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 92, No. 12 (1990), p. 7267-7282
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1990
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4
Schwenke, David W. The optimization of single mode basis functions for polyatomic vibrational problems with application to the water molecule
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 96, No. 5 (1992), p. 3426-3430
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1992
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5
Schwenke, David W.. Comparison of cross sections from the quasi-classical trajectory method and the jz-conserving centrifugal sudden approximation with accurate quantum results for an atom-rigid...
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 97, No. 29 (1993), p. 7627-7638
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1993
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6
Schwenke, David W.. Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 92, No. 11 (1988), p. 3202-3216
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1988
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7
Schwenke, David W.. Variational basis-set calculations of accurate quantum mechanical reaction probabilities
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 91, No. 24 (1987), p. 6080-6082
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1987
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8
Chatfield, David C.. Control of chemical reactivity by quantized transition states
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 96, No. 6 (1992), p. 2414-2421
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1992
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9
Chatfield, David C.. Global control of suprathreshold reactivity by quantized transition states
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 113, No. 2 (1991), p. 486-494
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1991
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10
Schwenke, David W. A new method for the direct calculation of resonance parameters with application to the quasibound states of the H2X1Σ g + system
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 74 (5. 1988), p. 381-402
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1988
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11
Partridge, Harry., Schwenke, David W.. The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 106, No. 11 (1997), p. 4618-4639
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1997
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12
Schwenke, David W.., Partridge, Harry. Convergence testing of the analytic representation of an ab initio dipole moment function for water: Improved fitting yields improved intensities
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 113, No. 16 (2000), p. 6592-6597
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2000
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13
Eaker, Charles W.., Schwenke, David W.. A fast Fourier transform method for the quasiclassical selection of initial rovibrational states of triatomic molecules
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 103, No. 16 (1995), p. 6984-6992
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1995
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14
Schwenke, David W.., Truhlar, Donald G.. Erratum: Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules [J. Chem. Phys. 82, 2418 (1985); 84, 4113(E) (1986)]
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 86, No. 6 (1987), p. 3760-3760
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1987
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15
Schwenke, David W.., Truhlar, Donald G.. Accurate partial resonance widths for collinear reactive collisions
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 87, No. 2 (1987), p. 1095-1106
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1987
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16
Schwenke, David W.., Truhlar, Donald G.. A new potential energy surface for vibration–vibration coupling in HF–HF collisions. Formulation and quantal scattering calculations
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 88, No. 8 (1988), p. 4800-4813
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1988
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17
Schwenke, David W.., Truhlar, Donald G.. Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 82, No. 5 (1985), p. 2418-2426
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1985
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18
Schwenke, David W.., Truhlar, Donald G.. The effect of Wigner singularities on low-temperature vibrational relaxation rates
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 83, No. 7 (1985), p. 3454-3461
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1985
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19
Schwenke, David W.., Truhlar, Donald G.. Converged calculations of rotational energy transfer in HF—HF collisions
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 8 (4. 1987), p. 282-290
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1987
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20
Schwenke, David W., Truhlar, Donald G. Converged close coupling calculations for V-V energy transfer: 2HF(v=1)→HF(v=2)+HF(v=0)
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 69 (2. 1986), p. 175-178
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1986