Molecular Energy Decompositions in the Hilbert-Space of Atomic Orbitals at Correlated Level

被引：0

作者：

Alcoba, Diego R. ^{[1
]}

Bochicchio, Roberto C. ^{[1
,2
,3
]}

Lain, Luis ^{[4
]}

Torre, Alicia ^{[4
]}

机构：

[1] Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Fis, Ciudad Univ, RA-1428 Buenos Aires, DF, Argentina

[2] Ciudad Univ, Dept Phys, Fac Ciencias Exactas & Nat, RA-1428 Buenos Aires, DF, Argentina

[3] Univ Buenos Aires, Dept Phys, Fac Ciencias Exactas & Nat, RA-1428 Buenos Aires, DF, Argentina

[4] Univ Basque Country, Fac Sci, Dept Quim Fis, Bilbao, Spain

来源：

FRONTIERS IN QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS | 2008年 / 18卷

关键词：

molecular energy; partition; Hilbert space; paired density; unpaired density; cumulants;

D O I：

暂无

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：

This work describes a new model to partition the molecular energy into one- and two-center contributions in the Hilbert-space of atomic orbitals at correlated level. Our proposal makes explicit use of the pairing nature of chemical bonding phenomena to accommodate appropriately the correlation effects within these contributions. The model is based on the treatment of the kinetic energy as contributing to both one- and two-atom terms, according to the pairing or unpairing character of the electron cloud, and on the appropriate assignment of the density cumulant dependent contributions. Numerical results for selected systems are reported and compared with those arising from other models, showing the reliability of our predictions.

引用

页码：203 / +

页数：3

共 49 条

[31] Subquadratic-scaling real-space random phase approximation correlation energy calculations for periodic systems with numerical atomic orbitals
Shi, Rong
Lin, Peize
Zhang, Min-Ye
He, Lixin
Ren, Xinguo
PHYSICAL REVIEW B, 2024, 109 (03)
[32] Customizing Photoredox Properties of PXX-based Dyes through Energy Level Rigid Shifts of Frontier Molecular Orbitals
Sciutto, Andrea
Fermi, Andrea
Folli, Andrea
Battisti, Tommaso
Beames, Joseph M.
Murphy, Damien M.
Bonifazi, Davide
CHEMISTRY-A EUROPEAN JOURNAL, 2018, 24 (17) : 4382 - 4389
[33] Use of MO-LCAO methods (molecular-orbital linear combination of atomic orbitals) for the interpretation of electron energy loss spectra
Lichtenberger, O
Neumann, D
EUROPEAN JOURNAL OF CELL BIOLOGY, 1997, 74 : 26 - 26
[34] Determination of the energy level of the atomic oxygen flux generated by the space simulation apparatus using a thermal modeling method
Jiang, XX
Lucier, L
Nikanpour, D
Gendron, S
PROTECTION OF MATERIALS AND STRUCTURES FROM SPACE ENVIRONMENT, 2003, 5 : 359 - 366
[35] Optical absorption coefficient of amorphous group IV semiconductors as the trace of a dyadic product of two matrices involving photon energy as well as atomic and molecular orbitals
Grado-Caffaro, M.A.
Grado-Caffaro, M.
Optik (Jena), 2000, 111 (05): : 235 - 236
[36] The optical absorption coefficient of amorphous group IV semiconductors as the trace of a dyadic product of two matrices involving photon energy as well as atomic and molecular orbitals
Grado-Caffaro, MA
Grado-Caffaro, M
OPTIK, 2000, 111 (05): : 235 - 236
[37] A MOLECULAR-GEOMETRY INVARIANT PROPERTY OF ENERGY-LEVEL SET BOUNDARIES IN Z-SPACE
MEZEY, PG
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 24 (06) : 523 - 526
[38] Energy level alignment of catechol molecular orbitals on ZnO(1 1 (2)over-bar 0) and TiO2(110) surfaces
Rangan, Sylvie
Theisen, Jean-Patrick
Bersch, Eric
Bartynski, R. A.
APPLIED SURFACE SCIENCE, 2010, 256 (15) : 4829 - 4833
[39] Chemical functional group contribution to the free energy of membrane permeation by atomic-level molecular dynamics simulation.
Stouch, TR
Bassolino, D
Davis, M
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 212 : 16 - COMP
[40] Atomic- and Molecular-Level Design of Functional Metal-Organic Frameworks (MOFs) and Derivatives for Energy and Environmental Applications
Yilmaz, Gamze
Peh, Shing Bo
Zhao, Dan
Ho, Ghim Wei
ADVANCED SCIENCE, 2019, 6 (21)

← 1 2 3 4 5 →