Globally accurate ab initio based potential energy surface of H_2O^+(X^4A'')  

作　　者：宋玉志 张媛 张路路 高守宝 孟庆田 

机构地区：[1]College of Physics and Electronics,Shandong Normal University

出　　处：《Chinese Physics B》2015年第6期259-266,共8页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11304185 and 11074151);China Postdoctoral Science Foundation(Grant No.2014M561957);the Postdoctoral Innovation Project of Shandong Province,China(Grant No.201402013);the Shandong Provincial Natural Science Foundation,China(Grant No.ZR2014AM022)

摘　　要：A globally accurate potential energy surface is reported for the electronic ground-state H2O＋. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration interaction method employing the aug-cc-pVQZ basis set and the full valence complete active space wave function as reference. In order to improve accu- racy of the resulting raw ab initio energies, they are then extrapolated to the complete basis set limit and most importantly to the full configuration-interaction limit by semiempirically correcting the dynamical correlation using the double many- body expansion-scaled external correlation method. The topographical features of the current potential energy surface were examined in detail, which agree nicely with those of other theoretical work.A globally accurate potential energy surface is reported for the electronic ground-state H2O＋. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration interaction method employing the aug-cc-pVQZ basis set and the full valence complete active space wave function as reference. In order to improve accu- racy of the resulting raw ab initio energies, they are then extrapolated to the complete basis set limit and most importantly to the full configuration-interaction limit by semiempirically correcting the dynamical correlation using the double many- body expansion-scaled external correlation method. The topographical features of the current potential energy surface were examined in detail, which agree nicely with those of other theoretical work.

关 键 词：H2O＋ multi-reference configuration interaction method potential energy surface vibrational fre-quencies spectroscopic constants 

分 类 号：O441[理学—电磁学]