A theoretical calculation of the absorption spectrum of CH2+

An ab Initio Study of the Ã2Π State and the Ã2Π←X̃2Σ+ Electronic Transition of MgNC

“…2, which also give comparisons with the experimental B eff values from Table 1 by Wright and Miller (12) In the theoretical model described in Refs. (18)(19)(20), the complete internal wavefunction for an MgNC molecule in theà 2 electronic state is obtained as [5] where the c…”

“…This electronic transition moment vanishes in the linear configuration, and so the vibronic transition moments resulting from it will be much smaller than those resulting from the electronic transition moments in Eqs. [19] and [20].…”

“…[19] and [20]. The intensity stealing will take place if there is a substantial admixture of K = 1 basis functions to the predominantly K = 0 wavefunction of theÃ(0,1,0) µ • , to carry out detailed calculations of the rovibronic energies ofà 2 24 MgNC using the RENNER program system (18)(19)(20)(21).…”

Translational energy release: Experiment and theory. H2 elimination reactions of small gas phase ions, and correspondence to HH bond activation

“…The simple structure of the system makes it tempting to speculate on the reasons why there is no reverse barrier. It is well known that the ground state of CH Á 2 is non-linear (Osmann et al, 1997). We may, therefore, consider it as the ionized form of singlet carbene, or as a methyl cation with one homolytically broken C±H bond.…”

The Near Ultraviolet Band System of Singlet Methylene

“…The aim of the present paper is to reconcile our simulation of thec B 1 ) band system with this observed spectrum. In order to simulate the spectrum we have calculated ab initio thec-ã andc-b transition moment surfaces, and used the MORBID (4-7 ) and RENNER (8)(9)(10) program systems with previously determined potential energy surfaces for theã (3),b (3), andc (11) states in a calculation of the energy levels and wavefunctions.…”