The scalar relativistic contribution to the atomization energies of CF, CF4, and SiF4

Authors
Bauschlicher, CW
Citation
Cw. Bauschlicher, The scalar relativistic contribution to the atomization energies of CF, CF4, and SiF4, J PHYS CH A, 104(11), 2000, pp. 2281-2283
Citations number
19
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
104
Issue
11
Year of publication
2000
Pages
2281 - 2283
Database
ISI
SICI code
1089-5639(20000323)104:11<2281:TSRCTT>2.0.ZU;2-V
Abstract
The one-electron Douglas Kroll (DK) approach and perturbation theory, accou nting for the mass-velocity and Darwin (MVD) terms, are used to compute the scalar relativistic contribution to the atomization energies of CF, CF4, a nd SiF4. The difference between these two approaches is studied as a functi on of basis set and level of correlation treatment.