LCAO MO theorystatistical-like functionscollective MO distancescondensed MO indicesThis paper presents the definition and characterisation of quantum molecular polyhedra. They are taken here within the description of a single molecule, using quantum molecular orbital (MO) density functions as vertices. The...
LCAO MO theoryQuantum similarityFunction basis setsMetric overlap matricesSymmetric overlap transformationsLöwdin transformationReciprocal spacesProjected spacesQuantum chemical computational procedures, like LCAO MO theory and quantum similarity, use non orthogonal function basis sets, which define finite ...
5) LCAO theory LCAO理论 6) lcao approximation lcao近似 补充资料:1-(1H-Indol-4-yloxy)-3-[(1-methylethyl)am-ino]-2-propanol 分子式:C14H20N2O2 分子量:248.33 CAS号:13523-86-9 性质:白色或类白色结晶性粉末。熔点171-173℃,易溶于乙酸,略溶于甲醇,不溶于水、苯。
A detailed exploration of the singlet potential surface for the system CHNO has been carried out with the aid of ab initio molecular orbital theory with mi... D Poppinger,L Radom,JA Pople - 《Journal of the American Chemical Society》 被引量: 171发表: 1977年 Intramolecular excited charge-tr...
Introducing a new correlation functional in density functional theory Article Open access 31 July 2024 Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions Article Open access 08 February 2020 Literature Bartell, L. S., and R. A. Bonham: J...
Supplement: Proceedings of the International Symposium on Atomic, Molecular and Solid-State Theory and Quantum Biology Volume 6, Issue Supplement S6, pages 445–450, 17/22 January 1972Additional Information How to Cite Absar, I. (1972), Mutually consistent integrals for approximate scf-lcao-mo cal...
from MO-SCF (molecular orbital self consistent field) theory and method [6-8], asthe m... V. Scridonesi-CǍLIN - 《Upb Scientific Bulletin》 被引量: 0发表: 2010年 Dangling Bonds Reconstruction at the Core of a 90° Partial Dislocation in Silicon: A Theoretical Study The energetics ...
This common potential is generated by a scaling of the usual exchange potential of Hartree–Fock theory. The problem of choosing an appropriate scaling parameter (μ) is considered from both variational and perturbative points of view. The relationship of the present method with some other ...
SCF-LCAO-MO 释义 abbr. self-consistent field linear combination of atomic orbitals-molecular orbital (theory) 自洽场原子轨道-分子轨道线性组合(理论)
SL Pujol - 《Theoretical Chemistry Accounts Theory Computation & Modeling》 被引量: 0发表: 1971年 Intensities of Electronic Transitions in Molecular Spectra IX. Calculations on the Long Wave-Length Halogen Spectra The calculations showDNQto be very sensitive to variations of the internuclear distance...