✦ LIBER ✦

A CASSCF/CASPT2 study on the low-lying electronic states of the CH3SS and its cation

✍ Scribed by Ming-Xing Song; Zeng-Xia Zhao; Wei Zhang; Fu-Quan Bai; Hong-Xing Zhang; Chia-Chung Sun

Publisher: John Wiley and Sons
Year: 2011
Tongue: English
Weight: 952 KB
Volume: 112
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.23102

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A CASSCF-CI study of the ground and low-

A CASSCF-CI study of the ground and low-lying excited electronic states of C2H+2

✍ Wolfgang P. Kraemer; Wolfram Koch 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 578 KB

Complete-active-space SCF and multi-reference configuration interaction calculations employing large Gaussian basis sets of the general contraction type have been carried out to determine the equilibrium structures and relative stabilities of the ground electronic state R 'I& of the acetylene cation

A theoretical study on the low-lying ele

A theoretical study on the low-lying electronic states of the Li2H molecule

✍ Wei-hai Fang; Xiao-zeng You; Zhen Yin 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 395 KB

The structures and properties of the ground and low-lying excited states of Li2H have been investigated by ab initio calculation. The UMP2-0ptimized geometry of ground-state Li2H is in agreement with experiment. Properties of the excited 2B2 and 2A 2 states have been predicted, based on UMP2-0ptimiz

A theoretical investigation of the excit

A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method

✍ Zi-Zhang Wei; Bu-Tong Li; Hong-Xing Zhang; Chia-Chung Sun; Ke-Li Han 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 233 KB

## Abstract Using the complete active space self‐consistent field method with a large atomic natural orbital basis set, 10, 13, and 9 electronic states of the OClO radical, OClO^+^ cation, and OClO^−^ anion were calculated, respectively. Taking the further correlation effects into account, the seco

Theoretical study of the low-lying elect

Theoretical study of the low-lying electronic states of CCCF radical and its ions

✍ Ming-Xing Song; Zeng-Xia Zhao; Wei Zhang; Fu-Quan Bai; Hong-Xing Zhang; Chia-Chu 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 327 KB

The low-lying electronic states of the CCCF radical and its ionic states have been investigated systematically using the complete active space self-consistent field (CASSCF) and multiconfiguration second-order perturbation theory (CASPT2) methods in conjunction with aug-cc-pVTZ basis set. To investi

Theoretical study on the low-lying elect

Theoretical study on the low-lying electronic states of NiH and NiAt

✍ Wenli Zou; Wenjian Liu 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 924 KB

## Abstract The low‐lying electronic states of NiH and NiAt are investigated by using multireference second‐order perturbation theory with relativistic effects taken into account. The potential energy curves as well as the corresponding spectroscopic constants are reported. The results are grossly

Extensive theoretical studies on the low

Extensive theoretical studies on the low-lying electronic states of indium monochloride cation, InCl+

✍ Wenli Zou; Wenjian Liu 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 145 KB

## Abstract The global potential energy curves for the 14 low‐lying doublet and quartet Λ‐S states of InCl^+^ are calculated at the scalar relativistic MR‐CISD+Q (multireference configuration interaction with single and double excitations, and Davidson's correction) level of theory. Spin‐orbit coup