๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Vibrational spectral assignments of paraldehyde by ab initio and density functional methods

โœ Scribed by Sethu Gunasekaran; Ramadoss Arunbalaji; Subramanian Kumaresan; Srinivasan Seshadri; Sambantham Muthu

Book ID
106239872
Publisher
Springer-Verlag
Year
2008
Tongue
English
Weight
174 KB
Volume
14
Category
Article
ISSN
1610-2940

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Fundamental vibrational frequencies and
Fundamental vibrational frequencies and dominant resonances in methylamine isotopologues by ab initio and density functional theory methods
โœ Chen Levi; Jan M. L. Martin; Ilana Bar ๐Ÿ“‚ Article ๐Ÿ“… 2008 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 116 KB

## Abstract __Ab initio__ and density functional theory (DFT) calculations were performed for obtaining fundamental vibrational frequencies of methylamine, CH~3~NH~2~, and its deuterated variants CH~3~ND~2~, CD~3~NH~2~, and CD~3~ND~2~. The calculations were carried out using the CCSD(T) coupled clu

Electron affinities of metals computed b
Electron affinities of metals computed by density functional theory and ab initio methods
โœ Branko S. Jursic ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 137 KB ๐Ÿ‘ 2 views

An extensive computational study of the meal electron affinity was performed using the ลฝ . ab initio and density functional theory DFT methods. HF, MP2, MP3, MP4, QCISD, and ลฝ . QCISD T was used as computational methods, while the hybrid, local, and nonlocal DFT methods with the LYP, P86, PW91, and