Hydrogen bonded pyridine N-oxide/trichloroacetic acid complex in polar media: 2D potential energy surface and O-H鈰疧 vibration analysis using exact vibrational Hamiltonian
详细信息 查看全文
- 作者：George Pitsevicha ; Vytautas Baleviciusb ; vytautas.balevicius@ff.vu.lt" class="auth_mail
- 关键词：Potential energy surface (PES) ; H-bond ; Infrared spectroscopy ; Vibrational Hamiltonian ; Exact form of kinetic energy operator
- 刊名：Journal of Molecular Structure
- 出版年：25 August 2014
- 年：2014
- 卷：1072
- 期：Complete
- 页码：38-44
- 全文大小：1050 K
文摘
- •
Exact form of kinetic energy operator for 1D and 2D vibrational Hamiltonian was derived.
- •
Numerical solution of 2D Schrödinger equation using Fourier series was realized.
- •
1D and 2D PES for PyO/TCA complex in acetonitrile were obtained.
- •
The wave numbers were calculated and compared with experiment.
- •
Comparison of results obtained using various sets of vibrational coordinates was made.