Studies in Molecular Structure. II. LCAO-MO-SCF Wave Functions for Selected First-Row Diatomic Molecules

1960 ◽  
Vol 32 (2) ◽  
pp. 245-254 ◽  
Author(s):  
Bernard J. Ransil
Keyword(s):  
Molecular Structure ◽  
Diatomic Molecules ◽  
Wave Functions ◽  
Lcao Mo

On the conformational structure of nicotinamide and methyl-1,4-dihydronicotinamide

1979 ◽  
Vol 44 (9) ◽  
pp. 2633-2638 ◽  
Author(s):  
Hans-Jörg Hofmann ◽  
Josef Kuthan
Keyword(s):  
Molecular Structure ◽  
Continuum Model ◽  
Model Analysis ◽  
Wave Functions ◽  
Conformational Structure ◽  
Influence Of Solvent

The conformation of nicotinamide (I) and 1-methyl-1,4-dihydronicotinamide (II) was examined using the NDDO method. The influence of solvent on the molecular structure of the title compounds was estimated by means of a continuum model. Analysis of the NDDO wave functions contributes to the knowledge about the mechanism of the NADH reduction.

Theoretical calculations of electronic Raman effects of the NO and O2 molecules

1970 ◽  
Vol 48 (14) ◽  
pp. 1664-1674 ◽  
Author(s):  
D. W. Lepard
Keyword(s):  
Raman Spectrum ◽  
Raman Spectra ◽  
Theoretical Calculations ◽  
Diatomic Molecules ◽  
Wave Functions ◽  
Rotational Structure ◽  
Intermediate Case ◽  
First Time

This paper presents a method for calculating the relative intensities and Raman shifts of the rotational structure in electronic Raman spectra of diatomic molecules. The method is exact in the sense that the wave functions used for the calculations may belong to any intermediate case of Hund's coupling schemes. Using this method, theoretical calculations of the pure rotational and electronic Raman spectrum of NO, and the pure rotational Raman spectrum of O2, are presented. Although a calculated stick spectrum for NO was previously shown by Fast et al., the details of this calculation are given here for the first time.

Topological analysis of electron momentum densities and the bond directional principle: the first-row hydrides, AH, and homonuclear diatomic molecules, A2

1996 ◽  
Vol 74 (6) ◽  
pp. 1187-1191 ◽  
Author(s):  
Jiahu Wang ◽  
B. James Clark ◽  
Hartmut Schmider ◽  
Vedene H. Smith
Keyword(s):  
Diatomic Molecules ◽  
Topological Analysis ◽  
Momentum Density ◽  
Wave Functions ◽  
Basis Set ◽  
Electron Momentum ◽  
Hartree Fock ◽  
Topological Features ◽  
Homonuclear Diatomic Molecules ◽  
Slater Basis

Topological analysis of electron momentum densities of the first-row hydrides and homonuclear diatomic molecules has been carried out. The densities and their curvatures were calculated from wave functions of near Hartree–Fock quality using a Slater basis. The bond directional principle has been discussed through the topological properties of electron momentum densities. Basis set effects on the topological features have also been addressed. Key words: electron momentum density, the bond directional principle, topological analysis, first-row hydrides, homonuclear diatomic molecules.

Simple accurate two-centre wave-functions for homonuclear diatomic molecules

1968 ◽  
Vol 9 (4) ◽  
pp. 324-329 ◽  
Author(s):  
M. Cohen ◽  
Brenda H. Dorrell ◽  
R. P. McEachran
Keyword(s):  
Diatomic Molecules ◽  
Wave Functions ◽  
Homonuclear Diatomic Molecules
Sign in / Sign up

Export Citation Format

Share Document