Systematic Errors in ab Initio Bond Dissociation Energies
โ Scribed by Irikura, Karl K.
- Book ID
- 126009949
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 161 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Ab mltio calcuhl~ons on CH4 -CHI + H were periormed at the MP4/6-3lC\*' level mcludmg all single. double trlplc and qusdruplc ekclrxtions Although triple e\atallons have httle cficct on the dissociation energy. they are very important m the 2-3 A range. The polentlal curve appears 10 IIS~ more shxpl
Analyslh of the numcrnxl valuc~ for tot.11 clcctromc cncrgics obtained withm the ST0 3G basis for a variety of molcculcs \howr that pnrtltlonmp of such cncrgie, ylclds quantlticg charxtcrlstlc of groups of bonds wlthin the molecule, and as such, thcsc group contribution\ may bc cmploycd m the estima