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Theoretical Determination of the X1Σ+g potential of Cs2 using relativistic effective core potentials

✍ Scribed by Bernard C. Laskowski; Stephen R. Langhoff

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
408 KB
Volume
92
Category
Article
ISSN
0009-2614

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✦ Synopsis

Theoreltcal potential energy curves are computed for the X '2; slate of Csz using a rehnvrstic cffect~ve core potcnId and a lqe vaknce pussun basts set. Eqhreen elecuons ate wrrelsted by a four-reference MC SCF CI(SD) procedure. Our best calculation (with ekperimenti values In parenthesa) gave R, = 9.05 (8 76) bohr and De= 3141(3638 : 8) cm-r. 5 6 7 B 9 10 ucal results at the CVB(l/-l)snd GVB(l/4) + CI(SD) + qua-Cs2 BOND LENGTH, A' druplcs correction level, respectwcly Volume 92. number I CHEhllCAL PHYSICS LETTERS

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