Ab initio spectroscopy of D 2 H Q near dissociation
نویسندگان
چکیده
Extensive calculations for the vibrational band origins of D2H þ up to dissociation are presented. Due to the high density of vibrational states near dissociation, huge basis sets needed to be used as well as massively parallel computers. We have found 1209 A1 and 1078 B1 bound states, some of which display long-range features, which are analysed in detail. The calculations were performed within the Born–Oppenheimer approximation and non-adiabatic corrections to it are evaluated. However, the main source of error for the states near dissociation arises from the Potential Energy Surface at high energies.
منابع مشابه
H2 Elimination and C-C Bond Cleavage of Propene: A Theoretical Research
Propene dissociation channels were characterized by ab initio CCSD(T)/6-311++g(d,p) calculations. Inthis work the detailed mechanism of propene dissociation to C2H4+CH2, C2H2+H+CH3, C2H2+CH4 andC3H3+H2+H have been investigated. According to our calculations, ten fragments can be classified intofive dissociated channels. Our results point out that two mechanisms come into play in the H2 eliminat...
متن کاملSynthesis and Ab Initio Study of Pyrano[2,3-d]pyrimidine Derivatives
Tetrahydrobenzo[b]pyran derivatives 1 were utilized for the synthesis of several new pyrano[2,3-d]pyrimidine derivatives 2. Compound 2 was obtained in the presence of Ac2O/H2SO4 (as a catalyst) and was confirmed by spectroscopic data such as IR, 1H NMR and 13C NMR. Ab initio calculation was carried out to study geometric optimization, t...
متن کاملH3+ near dissociation: theoretical progress
The observation of an infrared spectrum of the H +3 molecular ion at its dissociation limit by Carrington and co-workers has presented a tremendous challenge to theory. To compute this spectrum it is necessary to model accurately the global potential energy surface of H +3 , vibrationally excited states at dissociation, rotational excitation, lifetimes of rotationally excited `shape’ resonances...
متن کاملAnharmonic RRKM calculation for the dissociation of (H(2)O)(2)H(+) and its deuterated species (D(2)O)(2)D(+).
Investigations on the dissociation kinetics of hydrated protonium ions, (H(2)O)(2)H(+) and their deuterated species (D(2)O)(2)D(+), are reported based on the harmonic and anharmonic oscillator model using the transition state theory and ab initio calculations. We find that the dissociation of (H(2)O)(2)H(+) and (D(2)O)(2)D(+) exhibits a distinct threshold behavior due to the existence of activa...
متن کاملA hybrid density functional theory (DFT) and ab initio study of α-Acyloxycarboxamides Derived from Indane-1, 2, 3-trione
α-acyloxycarboxamides are synthesized from three component Passerini reaction between indane-1,2,3-trione, isocyanides, and thiophenecarboxylic acids in quantitative yields. The structures of the final products were confirmed by IR, 1H and 13C NMR spectroscopy, mass spectrometry, and elemental analysis. The B3LYP/HF calculations for computation of 1H an...
متن کامل