Fock Space Multireference Coupled Cluster Theory: Study of Shape Resonance

被引：4
|
作者：
Bhattacharya, Sumantra [1 ]
Vaval, Nayana [1 ]
Pal, Sourav [1 ]
机构：
[1] CSIR, Natl Chem Lab, Div Phys Chem, Pune, Maharashtra, India
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2013年 / 113卷 / 12期
关键词：
Fock-space multireference coupled cluster theory; shape resonance; correlated independent particle potential; BINDING AFFINITIES; QUANTUM-MECHANICS; MOLECULAR-DYNAMICS; LIGAND; DATABASE; DOCKING; PREDICTION; VALIDATION; PARAMETERIZATION; THERMODYNAMICS;
D O I：
10.1002/qua.24387
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The complex absorbing potential along with correlated independent particle potential (CIP) Fock space multireference coupled cluster method is used for the study of resonances. We have studied shape resonance of e(-) - F-2, e(-) - N2O and e(-) -CO molecules. In particular, we have studied e(-) - F-2 scattering at different bond lengths to know whether F-2(-) is bound at the equilibrium bond length of F-2. (C) 2013 Wiley Periodicals, Inc.
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页码：1690 / 1695
页数：6
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