Issue 8, 2018

Associative detachment (AD) paths for H and CN in the gas-phase: astrophysical implications

Abstract

The direct dynamical paths leading to Associative Detachment (AD) in the gas-phase, and specifically in the low-temperature regions of the Dark Molecular Clouds (DMC) in the ISM, or in cold trap laboratory experiments, are investigated with quantum chemical methods by using a high-level multi-reference Configuration Interaction (CI) approach that employs single and double excitations plus Davidson perturbative correction [MRSDCI(Q)] and the d-aug-cc-pV5Z basis set. The potential energy curves for H + CN are constructed for different directions of the H partner approaching the CN anion within the framework of the Born–Oppenheimer approximation. The present calculations found that the AD energetics at low temperature becomes favorable only along a selected range of approaching directions, thus showing that there is a preferred path of forming HCN at low temperatures, while that of forming its HNC isomer is found to be energetically forbidden. Given the existence in the ISM of different HCN/HNC ratios in different environments, we discuss the implications of our findings for selective formation of either isomer in the low-temperature conditions of the molecular cloud cores.

Graphical abstract: Associative detachment (AD) paths for H and CN− in the gas-phase: astrophysical implications

Article information

Article type
Paper
Submitted
15 aug 2017
Accepted
17 okt 2017
First published
17 okt 2017

Phys. Chem. Chem. Phys., 2018,20, 5490-5500

Associative detachment (AD) paths for H and CN in the gas-phase: astrophysical implications

S. V. Jerosimić, F. A. Gianturco and R. Wester, Phys. Chem. Chem. Phys., 2018, 20, 5490 DOI: 10.1039/C7CP05573K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements