DVR1D: programs for mixed pointwise/basis set calculation of ro-vibrational spectra
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
下载链接：
https://data.mendeley.com/datasets/3kg9r9p9zb
下载链接
链接失效反馈官方服务：
资源简介：
Abstract
DVR1D calculates vibrational energy levels and wavefunctions for triatomic molecules in either scattering (Jacobi) or Radau coordinates for a given potential. The program uses a discrete variable representation (DVR) for the angular coordinate and a choice of basis functions for the radial coordinates. The program is particularly appropriate for high lying vibrational states. The accompanying program ROTLEV2 is driven by DVR1D and calculates rotationally excited states of AB
...
Title of program: DVR1D
Catalogue Id: ACNC_v1_0
Nature of problem
DVR1D calculates the bound vibrational levels of a triatomic system using body-fixed coordinates (either Jacobi or Radau) [1].
Versions of this program held in the CPC repository in Mendeley Data
acnc_v1_0; DVR1D; 10.1016/0010-4655(93)90049-I
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2020-01-02
