Study on spectroscopic parameters and molecular constants of HC1(X¹Σ⁺) molecule by using multireference configuration interaction approach

Abstract

Equilibrium internuclear separations, harmonic frequencies and potential energy curves (PECs) of HC1(X1Σ+) molecule are investigated by using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with a series of correlation-consistent basis sets in the valence range. The PECs are all fitted to the Murrell–Sorbie function, and they are used to accurately derive the spectroscopic parameters (De, D0, ωeχe, αe and Be). Compared with the available measurements, the PEC obtained at the basis set, aug-cc-pV5Z, is selected to investigate the vibrational manifolds. The constants D0, De, Re, ωe, ωeχe, αe and Be at this basis set are 4.4006 eV, 4.5845 eV, 0.12757 nm, 2993.33 cm−1, 52.6273 cm−1, 0.2981 cm−1 and 10.5841 cm−1, respectively, which almost perfectly conform to the available experimental results. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, by numerically solving the radial Schrödinger equation of nuclear motion in the adiabatic approximation, a total of 21 vibrational levels are predicted. Complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reproduced, which are in excellent agreement with the available Rydberg–Klein–Rees data. Most of these theoretical vibrational manifolds are reported for the first time to the best of our knowledge.

Estudo teórico da estrutura eletrônica e da dinâmica induzida por lasers da molécula de HCl

“…Na literatura podem ser encontrados diversos estudos acerca da estrutura eletrônica do HCl, 2,3,8 incluindo a análise teórico-experimental do espectro Raman ressonante da camada L do átomo de cloro, 9 assim como do seu momento de dipolo. Por exemplo, na referência 10 a curva do momento de dipolo do HCl é obtida através de ajustes de dados de espectroscopia rovibracional, nas referências de Buldakov et al 11 e Maroulis 12 métodos semiempíricos e ab initio baseados nas teorias de perturbação de muitos corpos de 4ª Ordem e Coupled Cluster 1,13 são usados na obtenção da curva de energia potencial e do momento de dipolo em função da variação da distância entre os átomos de hidrogênio e cloro.…”

Dissociative Recombination Measurements of Chloronium Ions (D2Cl+) Using an Ion Storage Ring

“…, the structure of which is well studied, the exoergicities E 0 for the various DR channels, as well as for the nondissociative channel leading to H Cl 2 , are +  + + Here we have assumed that all reactants and products are in their ground state. The values of E 0 given are based on the HCl proton affinity (Adams et al 1989) corrected for 0 K (Hunter & Lias 1998), the H ionization energy (Lias et al 2012), the HCl dissociation energy (Xiao-Niu et al 2010), and the H 2 dissociation energy (Herzberg & Monfils 1961). Hence, for fragmentation we expect two two-body channels and one threebody channel.…”