Computational anharmonic force fields of CuSH and CuSD. (6th July 2017)
- Record Type:
- Journal Article
- Title:
- Computational anharmonic force fields of CuSH and CuSD. (6th July 2017)
- Main Title:
- Computational anharmonic force fields of CuSH and CuSD
- Authors:
- Zhao, Yanliang
Wang, Meishan
Yang, Chuanlu
Ma, Xiaoguang
Yu, Yongjiang - Abstract:
- Abstract: The anharmonic force fields and spectroscopy constants for the ground electronic state ( X ˜ A 1 ′ ) of copper hydrosulfide (CuSH) have been investigated using various theoretical methods (MP2, B3LYP, B3P86, B3PW91) and basis sets (cc-pVDZ, cc-pVTZ). It turns out that the MP2/cc-pVTZ theoretical level is reasonable to study the molecular spectroscopic properties of CuSH. The calculated molecular structure, rotational constants, vibrational frequencies, centrifugal distortion constants, vibration–rotation interaction constants, force constants and Coriolis coupling constants of CuSH can be utilized to provide theoretical predictions of the spectroscopic properties and can be conducive to chemical applications such as the hydrodesulfurisation of fossil feed-stocks. Besides, the calculated force constants, evaluated in mass-weighted normal coordinates using a finite-difference approach, can be used to analyze the potential energy surface of CuSH. In addition, the anharmonic force fields of CuSD have been also investigated using the MP2 method.
- Is Part Of:
- Journal of physics. Volume 50:Number 15(2017:Aug. 01)
- Journal:
- Journal of physics
- Issue:
- Volume 50:Number 15(2017:Aug. 01)
- Issue Display:
- Volume 50, Issue 15 (2017)
- Year:
- 2017
- Volume:
- 50
- Issue:
- 15
- Issue Sort Value:
- 2017-0050-0015-0000
- Page Start:
- Page End:
- Publication Date:
- 2017-07-06
- Subjects:
- anharmonic force fields -- spectroscopic constants -- DFT -- MP2 -- CuSH
Atoms -- Periodicals
Molecules -- Periodicals
Optics -- Periodicals
Nuclear physics -- Periodicals
539.6 - Journal URLs:
- http://iopscience.iop.org/0953-4075 ↗
http://ioppublishing.org/ ↗ - DOI:
- 10.1088/1361-6455/aa798f ↗
- Languages:
- English
- ISSNs:
- 0953-4075
- Deposit Type:
- Legaldeposit
- View Content:
- Available online (eLD content is only available in our Reading Rooms) ↗
- Physical Locations:
- British Library DSC - BLDSS-3PM
British Library STI - ELD Digital store - Ingest File:
- 11273.xml