Bond contributions to ab initio electronic energies

✍ Scribed by J.B. Moffat

• Book ID: 103015905
• Publisher: Elsevier Science
• Year: 1976
• Tongue: English
• Weight: 224 KB
• Volume: 43
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(76)80633-1

✦ Synopsis

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 estimation of molecular clcctromc cnergics.