TITLE

Ab initio geometry, quartic force field, and vibrational frequencies for P[sub 4]

AUTHOR(S)
Persson, B. Joakim; Taylor, Peter R.
PUB. DATE
October 1997
SOURCE
Journal of Chemical Physics;10/1/1997, Vol. 107 Issue 13, p5051
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Focuses on the computation of the equilibrium bond length and quartic force field for tetrahedral phosphorus molecule. Use of coupled-cluster methods and a variety of extended basis sets; Effect of correlating core and valence electrons; Differences with experimental estimates of bond length and fundamental vibrational frequencies.
ACCESSION #
4247313

 

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