Revisiting the variational nature of the quantum theory of atoms in molecules

被引：20

作者：

Pendás, AM ^{[1
]}

Blanco, MA ^{[1
]}

Francisco, E ^{[1
]}

机构：

[1] Univ Oviedo, Fac Quim, Dept Quim Fis & Anal, Oviedo 33006, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 417卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.09.113

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：

A simplified derivation of the variational nature of the real space basins used in the quantum theory of atoms in molecules (QTAM) is presented. We focus on pointing out the non-standard characteristics of the variational problem that is solved, and on clarifying some points that tend to be misinterpreted. An explicit discussion of the meaning of the functional minimized is also presented and used to derive both a new form for the atomic virial theorem and to show how basin chemical potentials may be defined. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：16 / 21

页数：6

共 50 条

[41] The Quantum Theory of Atoms in Positronic Molecules: A Case Study on Diatomic Species
Goli, Mohammad
Shahbazian, Shant
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2011, 111 (09) : 1982 - 1998
[42] Noncovariant gauge fixing in the quantum Dirac field theory of atoms and molecules
Stokes, Adam
[J]. PHYSICAL REVIEW A, 2012, 86 (01):
[43] Relativistic (SR-ZORA) Quantum Theory of Atoms in Molecules Properties
Anderson, James S. M.
Rodriguez, Juan I.
Ayers, Paul W.
Gotz, Andreas W.
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 38 (02) : 81 - 86
[44] Unraveling charge transfer processes with the quantum theory of atoms-in-molecules
Tognetti, Vincent
Joubert, Laurent
[J]. THEORETICAL CHEMISTRY ACCOUNTS, 2016, 135 (05)
[45] Quantum Theory of Atoms in Molecules: Results for the SR-ZORA Hamiltonian
Anderson, James S. M.
Ayers, Paul W.
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (45): : 13001 - 13006
[46] On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory
Poater, J
Fradera, X
Solá, M
Duran, M
Simon, S
[J]. CHEMICAL PHYSICS LETTERS, 2003, 369 (1-2) : 248 - 255
[47] Electrostatic properties of small molecules by means of atomic multipoles from the Quantum Theory of Atoms in Molecules
Rodrigues, Eduardo F. F.
de Sa, Eduardo L.
Haiduke, Roberto L. A.
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2008, 108 (13) : 2417 - 2427
[48] Revisiting N-continuous density-functional theory:: Chemical reactivity and "atoms" in "molecules"
Cohen, MH
Wasserman, A
[J]. ISRAEL JOURNAL OF CHEMISTRY, 2003, 43 (3-4) : 219 - 227
[49] Stochastic Variational Approach to Small Atoms and Molecules Coupled to Quantum Field Modes in Cavity QED
Ahrens, Alexander
Huang, Chenhang
Beutel, Matt
Covington, Cody
Varga, Kalman
[J]. PHYSICAL REVIEW LETTERS, 2021, 127 (27)
[50] A density functional theory and quantum theory of atoms in molecules study on hydrogen bonding interaction between paracetamol and water molecules
M. Dehestani
S. Pourestarabadi
[J]. Russian Journal of Physical Chemistry B, 2016, 10 : 890 - 896

← 1 2 3 4 5 →