TY - JOUR
T1 - Quantum mechanical reactive scattering by a multiconfigurational time-dependent self-consistent field (MCTDSCF) approach
AU - Dell Hammerich, Audrey
AU - Kosloff, Ronnie
AU - Ratner, Mark A.
PY - 1990/7/27
Y1 - 1990/7/27
N2 - The major obstacle to the description of systems containing a large number of degrees of freedom is the exponential increase of computational time and effort with dimensionality. A strategy is presented to overcome this obstacle as well as the shortcoming of the omission of correlations, while still maintaining the simplicity and strengths of a mean-field description, based upon identifying the crucial dynamical correlations and incorporating them with multiconfigurations. The collinear reactive scattering of H + H2 illustrates the techniques involved and their adaptability, flexibility, and breadth of applicability. MCTDSCF simulations, constructed from time-dependent variational principles, are compared with the numerically exact solution of the Schrödinger equation; agreement is found.
AB - The major obstacle to the description of systems containing a large number of degrees of freedom is the exponential increase of computational time and effort with dimensionality. A strategy is presented to overcome this obstacle as well as the shortcoming of the omission of correlations, while still maintaining the simplicity and strengths of a mean-field description, based upon identifying the crucial dynamical correlations and incorporating them with multiconfigurations. The collinear reactive scattering of H + H2 illustrates the techniques involved and their adaptability, flexibility, and breadth of applicability. MCTDSCF simulations, constructed from time-dependent variational principles, are compared with the numerically exact solution of the Schrödinger equation; agreement is found.
UR - http://www.scopus.com/inward/record.url?scp=33645727029&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(90)80057-K
DO - 10.1016/0009-2614(90)80057-K
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AN - SCOPUS:33645727029
SN - 0009-2614
VL - 171
SP - 97
EP - 108
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -