VALENCE STATES OF C-2, FEYNMANS WAY

Citation
Te. Sorensen et Wb. England, VALENCE STATES OF C-2, FEYNMANS WAY, The Journal of chemical physics, 108(13), 1998, pp. 5205-5215
Citations number
91
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
108
Issue
13
Year of publication
1998
Pages
5205 - 5215
Database
ISI
SICI code
0021-9606(1998)108:13<5205:VSOCFW>2.0.ZU;2-9
Abstract
Feynman's way is used to calculate total-energy curves for the X-1 Sig ma(g)(+), a(3) Pi(u), b(3) Sigma(g)(-), A(1) Pi(u), c(3) Sigma(u)(+), 1(1) Delta(g), 2(1) Sigma(g)(+), d(3) Pi(g), C-1 Pi(g), e(3) Pi, D-1 S igma(u)(+), and C'(1) Pi(g) valence states of C-2. Lewis structures ar e derived for each state. Average (maximum) deviations of calculated s pectroscopic constants from experiment are 1.9 (4.3) pm for R-e, 18 (3 2) kJ/mol for D-e, 12 (36) kJ/mol for T-e, 62 (162) cm(-1) for omega(e ), and 16 (31) kJ/mol for asymptotic excitation energies. (C) 1998 Ame rican Institute of Physics.