Theoretical investigation of the infrared spectrum of small polyynes

文献情報

出版日 2017-11-03

DOI 10.1039/C7CP06131E

インパクトファクター 3.676

著者

Kirstin D. Doney, Dongfeng Zhao, John F. Stanton, Harold Linnartz

原文を見る

要旨

The full cubic and semidiagonal quartic force fields of acetylene (C2H2), diacetylene (C4H2), triacetylene (C6H2), and tetraacetylene (C8H2) are determined using CCSD(T) (coupled cluster theory with single and double excitations and augmented by a perturbative treatment of triple excitations) in combination with the atomic natural orbital (ANO) basis sets. Application of second-order vibrational perturbation theory (VPT2) results in vibrational frequencies that agree well with the known fundamental and combination band experimental frequencies of acetylene, diacetylene, and triacetylene (average discrepancies are less than 10 cm−1). Furthermore, the predicted ground state rotational constants (B0) and vibration–rotation interaction constants (αi) are shown to be consistent with known experimental values. New vibrational frequencies and rotational parameters from the presented theoretical predictions are given for triacetylene and tetraacetylene, which can be used to aid laboratory and astronomical spectroscopic searches for characteristic transitions of these molecules.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.