๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

The effect of d-functions on molecular orbital energies for hydrocarbons

โœ Scribed by P.C. Hariharan; J.A. Pople

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
227 KB
Volume
16
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

โœฆ Synopsis

Ab initio molecular orbital studies irxluding d-functions in the basis set have been made cn methane, acetylene, ethylene, ethane, propyne, allene, cyclopropene, propene and cyclopropane. It is shown that the stained cyclic molecules cyclopropene and cyclopropane are preferentially stabi!ized by the addition of d functions If such functions are included, relative energies are given to an accuracy of 3 kcaljmole or better.

๐Ÿ“œ SIMILAR VOLUMES

Asymptotic energy and wave function of o
Asymptotic energy and wave function of one-electron molecular orbital
โœ Hiroshi Fukuda ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 386 KB

A program for the calculation of one-electron molecular energy and wave function for large inter nuclear distance R is reported. Asymptotic expansion of the energy and the wave function in inverse powers of R is obtained by solving the recurrence formula.

Molecular orbital theory of the hydrogen
Molecular orbital theory of the hydrogen bond. The effect of intramolecular hydrogen bonding on n orbital energies and n โ†’ ฯ€* transition energies in ฮฒ-hydroxyacrolein
โœ Janet E. Del Bene ๐Ÿ“‚ Article ๐Ÿ“… 1976 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 332 KB

Ab initio 3CF and SCP Cl caJcuJatjons ~4th Zhe STO-3C basis set have been pcrformcd in this study of the effect of jntramolccubr hydrogen bonding on n orbital cncrgjcs and n -r I?\* transition encrgiw in ,&hydroxyacrofcin. In the hydrogen bonded C, form, the n orbital is stabWed and the n -+ s\* tnn

Application of the Equivalent Bond Orbit
Application of the Equivalent Bond Orbital Model to the C2s-Ionization Energies of Saturated Hydrocarbons
โœ Gerhard Bieri; James D. Dill; Edgar Heilbronner; Andreas Schmelzer ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› John Wiley and Sons ๐ŸŒ German โš– 762 KB

It is shown that the ab znitio STO-3G treatment applied to simple saturated linear, branched and cyclic hydrocarbons, assuming standard geometries, yields orbital energies e p -3 G for their canonical orbitals yl which correlate perfectly with the observed C2, ionization energies If", if Koopmuns' a