Non-Born-Oppenheimer electron, nuclear and nuclear-electron second-order density matrices for exactly solvable four-particle model system

被引：1

作者：

Ludena, E. V. ^{[1
,2
]}

Iza, P. ^{[3
]}

Cornejo, M. ^{[1
]}

Zambrano, D. ^{[3
]}

机构：

[1] ESPOL, Fac Ingn Mecan & Ciencias Prod, Ctr Invest & Desarrollo Nanotecnol, Escuela Super Politecn Litoral,CIDNA, Km 30 5 Via Perimetral,POB 09-01-5853, Guayaquil, Ecuador

[2] IVIC, Lab Theoret Phys Chem Mat, Apartado 21827, Caracas 1020A, Venezuela

[3] ESPOL, Escuela Super Politecn Litoral, Fac Ciencias Nat & Matemat, Dept Fis, Campus Gustavo Galindo Km 30 5 Via,POB 09-01-5863, Guayaquil, Ecuador

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2016年 / 135卷 / 03期

关键词：

Reduced density matrix; Two-matrix; Density functional theory; Few body systems; MOLECULAR-ORBITAL THEORY; FUNCTIONAL THEORY; QUANTUM-MECHANICS; WAVE-FUNCTIONS; DYNAMICS; STATES; APPROXIMATION; BREAKDOWN; EQUATION;

D O I：

10.1007/s00214-016-1840-x

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Properties of the non-Born-Oppenheimer two-matrix are examined for four-particle systems of the Coulomb-Hooke and Moshinsky types. We obtain for both these models explicit closed-form analytic expressions for the electron and nuclear 2-RDM. An explicit expression is also obtained for the electron-nuclear 2-RDM in the Moshinsky case, which shows coupling between the electron and nuclear coordinates.

引用

页码：1 / 8

页数：8

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