Molecular Orbitals and the Wave Equation

2013 ◽  
Vol 798-799 ◽  
pp. 75-78
Author(s):  
Cai Xia Xu ◽  
Zhi Ping Huang ◽  
Qi Ping Fan ◽  
Wen Yu Zhang ◽  
Hong Yi Wu ◽  
...  
Keyword(s):  
Wave Function ◽  
Wave Equation ◽  
Molecular Orbital ◽  
Molecular Orbitals ◽  
Nodal Plane ◽  
Atomic Orbitals ◽  
Insight Into

A molecular orbital is the wave function for the electron, and it extends over the entire molecule. When considering the possible reactions of a molecule, molecular orbitals are required to be known. This paper gives insight into the nature of molecular orbitals and nodal plane, also explain why certain atomic orbitals “missing” in molecular orbitals.

Molecular orbital calculation of biomolecules with fragment molecular orbitals

2009 ◽  
Vol 476 (1-3) ◽  
pp. 104-108 ◽  
Author(s):  
Shinji Tsuneyuki ◽  
Tomoki Kobori ◽  
Kazuto Akagi ◽  
Keitaro Sodeyama ◽  
Kiyoyuki Terakura ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Molecular Orbitals

Microscopic insight into molecular orbital gating

2014 ◽  
Vol 88 (9) ◽  
pp. 945-950
Author(s):  
Saikat Mukhopadhyay ◽  
Ravindra Pandey ◽  
Shashi P. Karna
Keyword(s):  
Molecular Orbital ◽  
Insight Into

Atomic Orbitals (AO) and Molecular Orbitals (MO)

1980 ◽  
pp. 150-160
Author(s):  
Rudolf Zahradník ◽  
Rudolf Polák
Keyword(s):  
Molecular Orbitals ◽  
Atomic Orbitals

scholarly journals LOCALLY PROJECTED MOLECULAR ORBITAL THEORY FOR MOLECULAR INTERACTION WITH A HIGH-SPIN OPEN-SHELL MOLECULE

2006 ◽  
Vol 05 (04) ◽  
pp. 819-833 ◽  
Author(s):  
SUEHIRO IWATA
Keyword(s):  
Molecular Orbital ◽  
High Spin ◽  
Closed Shell ◽  
Open Shell ◽  
Coefficient Matrix ◽  
Molecular Orbitals ◽  
Orbital Method ◽  
Stationary Condition ◽  
Orbital Theory ◽  
Stationary Conditions

Locally projected molecular orbital method for molecular interactions is extended to a cluster consisting of a high-spin open-shell molecule and many closed-shell molecules. While deriving the equations, the Hartee–Fock–Roothaan equation without the orthonormal condition is obtained. The stationary conditions for molecular orbitals are expressed in a form of a generalized Brillouin condition. To obtain the molecular orbital coefficient matrix, which satisfies the stationary condition, a single Fock operator form is presented. For the locally projected molecular orbitals for the open-shell cluster, the working matrix representaion is given.

Excitation Energies from a Partially Spin-Restricted Wave Function

2007 ◽  
Vol 3 (1) ◽  
pp. 65-69 ◽  
Author(s):  
V.N. Glushkov
Keyword(s):  
Wave Function ◽  
Excited States ◽  
Electron Correlation ◽  
Electronic Excitation ◽  
Slater Determinant ◽  
Molecular Orbitals ◽  
Reference Configuration ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Natural Base

A singe Slater determinant consisting of restricted and unrestricted, in spins, parts is proposed to construct a reference configuration for singlet excited states having the same symmetry as the ground one. A partially restricted Hartree-Fock approach is developed to derive amended equations determining the spatial molecular orbitals for singlet excited states. They present the natural base to describe the electron correlation in excited states using the wellestablished spin-annihilated perturbation theories. The efficiency of the proposed method is demonstrated by calculations of electronic excitation energies for the Be atom and LiH molecule.

scholarly journals Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity

2018 ◽  
Vol 20 (45) ◽  
pp. 28751-28758 ◽  
Author(s):  
Sandra Luber
Keyword(s):  
Optical Activity ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Raman Optical Activity ◽  
Chiral Systems ◽  
Spectroscopic Signatures ◽  
Insight Into ◽  
The Way

First calculations of vibrational Raman optical activity based on localized molecular orbitals are presented, which pave the way for novel insight into spectroscopic signatures of chiral systems.

Inductive Effects on Molecular Ionization Potentials, XVIII Alkylpyridines and Alkylthiophenes. Molecular Orbital Calculations on Alkylbenzenes and Alkylpyridines

1977 ◽  
Vol 32 (10) ◽  
pp. 1160-1164 ◽  
Author(s):  
Cyril Párkányi ◽  
Leonard S. Levitt
Keyword(s):  
Molecular Orbital ◽  
Linear Correlation ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Molecular Orbital Calculations ◽  
Alkyl Groups ◽  
Inductive Effects ◽  
Substituent Constants ◽  
Linear Correlations ◽  
Molecular Ionization

Models of alkylbenzenes were treated by the HMO and SCF—MO methods and excellent linear correlations were found between the experimental ionization potentials, EI, and the energies of the highest occupied π-molecular orbitals calculated by the above-mentioned methods. A similar linear correlation was obtained for a group of methylpyridines. Also, the experimental ionization potentials of methylpyridines and alkylthiophenes have been linearly correlated with the sum of TAFT'S inductive substituent constants, ΣσI of the alkyl groups.

Molecular Orbitals and CH3, CH2, and CH Deformation Group Frequencies

1980 ◽  
Vol 34 (1) ◽  
pp. 1-6 ◽  
Author(s):  
Norman B. Colthup
Keyword(s):  
Linear Relationship ◽  
Electron Density ◽  
Force Constant ◽  
Molecular Orbital ◽  
Interaction Force ◽  
Molecular Orbitals ◽  
Deformation Vibration ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Symmetrical Deformation

A linear relationship has been found between the wavenumber of the CH3 symmetrical deformation vibration and the electron density on the CH3 carbon as calculated from CNDO/2 molecular orbital theory. Other CH deformation vibrations are also related to the electron density on the carbon and, as a result, can be correlated with the CH3 symmetrical deformation wavenumber. These include ν̄(CH2 def), ν̄(CH2 wag) and both components of ν̄(CH wag). The splitting of ν̄(CH3 sym def) in isopropyl and t-butyl groups has long been known. It is shown here that the effect is due to an interaction force constant relating to the CH3 symmetrical deformation vibrations of two or three different neighboring CH3 groups. The origin of the interaction is thought to be an H,H′ repulsion between hydrogens on the different CH3 groups.

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