A Theoretical Study of ã4A2 CH2+
✍ Scribed by Per Jensen; Steven S. Wesolowski; Nicole R. Brinkmann; Nancy A. Richardson; Yukio Yamaguchi; Henry F. Schaefer III; P.R. Bunker
- Publisher
- Elsevier Science
- Year
- 2002
- Tongue
- English
- Weight
- 224 KB
- Volume
- 211
- Category
- Article
- ISSN
- 0022-2852
No coin nor oath required. For personal study only.
✦ Synopsis
The potential energy surface and dipole moment surfaces of the ã 4 A 2 electronic state of CH + 2 are calculated ab initio using an augmented correlation-consistent polarized valence quadruple-ζ (aug-cc-pVQZ) basis set, with the incorporation of dynamical correlation using the coupled cluster method with single and double excitations and perturbatively connected triple excitations [CCSD(T)]. We use these surfaces in the MORBID program system to calculate rotation and rotation-vibration term values for ã-state CH + 2 , CD + 2 , and CHD + and to simulate the rotation and rotation-vibration absorption spectrum of CH + 2 in the ã 4 A 2 electronic state. Our work is motivated by studies of CH + 2 that use the Coulomb explosion imaging technique and by the goal of predicting spectra that may be obtained from discharge sources. Although the ã state is the lowest-lying excited state above the X / Ã ground state pair, it turns out to be relatively high-lying, and we determine that T e ( ã) = 30447.5 cm -1 . The equilibrium bond angle for ã-state CH + 2 is only 77.1 • ; as a result the asymmetric top κ value is close to 0, and the molecule is equally far from the oblate and prolate symmetric top limits in this electronic state.
📜 SIMILAR VOLUMES
On the pownGa1 surface Ior the Me process. eleven slationary points (UHF. 3-21G) have been localed: six minima. three saddle points and two stationary poims of higher order. The most s[able C,H: syskzm has a linear C-H-H-C bond.
This article presents the results of an extensive examination of the stable conformations of CH,CH,OCH,CH,OH at various levels of theory. In particular, 41 initial conformations are optimized using the MM2 force field in BIGSTRN-3; the MIND0/3, MNDO, and AM1 Hamiltonians in AMPAC 2.2; the PM3 Hamilt
An ab initio study at the Hartree-Fock level has been carried out to determine the structure of linear and cyclic Sic:. Fourthorder Msller-Plesset perturbation theory reveals that the cyclic isomer ( Czv symmetry) is the most stable, with a \*A, ground state. Vibrational analysis at the Hartree-Fock
## Abstract Quantum chemical calculations by using density functional theory at the B3LYP level have been carried out to elucidate the reaction course for the addition of ethylene to [OsO~2~(CH~2~)~2~] (1). The calculations predict that the kinetically most favorable reaction proceeds with an activ