Published September 17, 1992
| Version v1
Journal article
Diazasilene (SINN). A comparison of coupled cluster methods with experiment and local density functional methods
Description
Four coupled clustered methods -- the self-consistent field (SCF), single and double excitation configuration interaction (CISD), single and double excitation configuration coupled cluster (CCSD), and the CCSD(T) -- are used to predict the structure of the diazasilene molecule. The CCSD(T) method appears to be superior to the rest in predicting a tightly bound Si-N2 structure
Additional details
Publishing Information
- Journal Title
- Journal of Physical Chemistry
- Journal Volume
- 96
- Journal Issue
- 19
- Journal Page Range
- p. 7632-7634.
- ISSN
- 0022-3654
- CODEN
- JPCHAX
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 28069915
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; S36: MATERIALS SCIENCE;
- Descriptors DEI
- CHEMICAL BONDS; CHEMICAL REACTIONS; GROUND STATES; MOLECULAR STRUCTURE; SELF-CONSISTENT FIELD; SILICON NITRIDES
- Descriptors DEC
- ENERGY LEVELS; NITRIDES; NITROGEN COMPOUNDS; PNICTIDES; SILICON COMPOUNDS