Self-consistent wnvcfunctlon\ ,trc obt,uncd III t11u tiT;S Xa! model for a tree water molecule ns well as dimcrs nnd trirncrs. 'l hc dnrier and tnmer results nrc 5yr~thcsi~cd to deduce the contr:bution of the Iiydrogcn bond to tilt Compton profile of water. Illis otfcrb a wry re.3son.3blc cxplanntlo
Vibrational correction to the calculation of the Compton profile of H2
โ Scribed by R.C. Ulsh; R.A. Bonham; L.S. Bartell
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 297 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
The Comptoli profile of Hz is calculated, with and without a vibrational effect included, using a Wang wavefunction :. :
It is found that the a.timmonicity of the HZ potenta energy curve causes a 1% increase in J(q) at low electron ,:
๐ SIMILAR VOLUMES
Vibrational corrections to the charge and momentum densities of Hz are calculated using the Wang wavefunction and various expressions for the dependence of the effective nucIear charge on the interatomic distance\_ Both harmonic oscillator and Morse potentials are empIoyed for the vibrationai wavefu
For the first time, an analytical and efficient algorithm for the evaluation ลฝ . ยฒ ลฝ .: of spherically averaged reciprocal form factors B s s B s using Gauss-type basis โ s functions is presented. The spherically averaged Compton profile is available by Fourier transformation of the reciprocal form
A new method for the quantum mechanical ~lci~ktion of vibrational force constants is pressted. This method is applied to the calculation of the viirational force constant of Hz, using a mmpktely optimized wavefunction constructed from a sing% gaussian orbitaL The mhe of the face constant obtained us