A solid-state approach to SCF Xα molecular equations

✍ Scribed by K.M. Ho; Marvin L. Cohen; M. Schlüter

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 213 KB
• Volume: 46
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)80665-9

✦ Synopsis

Rccc~vcd 20 Deccmbcr 1976 A rccrnt mctl!od IO calculate molecular stntcs using self-consistent pseudopotcntlals ,md B plane wwc basis set is explored further. Results of calculations for cqulhbrium bond Icngth, stretching force con'rtant and molecular bindmg cncqy for SQ are compared with eupcrunent.