✦ LIBER ✦

Electronic states of the ion studied using multiconfiguration second-order perturbation theory

✍ Scribed by Yu, Shu-Yuan; Zhang, Cheng-Gen

Book ID: 122484277
Publisher: Elsevier Science
Year: 2014
Tongue: English
Weight: 317 KB
Volume: 295
Category: Article
ISSN: 0022-2852
DOI: 10.1016/j.jms.2013.10.004

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

O-loss photodissociation of the OCS+ ion

O-loss photodissociation of the OCS+ ion in the low-lying electronic states studied using multiconfiguration second-order perturbation theory

✍ Hua Dong; Bo-Zhen Chen; Ming-Bao Huang; Hai-Bo Chang 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 453 KB

## Abstract The CASPT2 potential energy curves (PECs) for O‐loss dissociation from the X^2^Π, A^2^Π, B^2^Σ^+^, C^2^Σ^+^, 1^4^Σ^−^, 1^2^Σ^−^, and 1^4^Π states of the OCS^+^ ion were calculated. The PEC calculations indicate that X^2^Π, 1^4^Σ^−^, 1^2^Σ^−^, and 1^4^Π correlate with CS^+^(X^2^Σ^+^) + O

Low-Lying Electronic States and Cl-Loss

Low-Lying Electronic States and Cl-Loss Photodissociation of the C 2 H 3 Cl + Ion Studied Using Multiconfiguration Second-Order Perturbation Theory

✍ Chang, Hai-Bo; Chen, Bo-Zhen; Huang, Ming-Bao 📂 Article 📅 2008 🏛 American Chemical Society 🌐 English ⚖ 78 KB

Cl-Loss and H-Loss Dissociations in Low-

Cl-Loss and H-Loss Dissociations in Low-Lying Electronic States of the CH 3 Cl + Ion Studied Using Multiconfiguration Second-Order Perturbation Theory

✍ Xi, Hong-Wei; Huang, Ming-Bao; Chen, Bo-Zhen; Li, Wen-Zuo 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 83 KB

F-Loss and H-Loss Dissociations in Low-L

F-Loss and H-Loss Dissociations in Low-Lying Electronic States of the CH 3 F + Ion Studied Using Multiconfiguration Second-Order Perturbation Theory

✍ Xi, Hong-Wei; Huang, Ming-Bao; Chen, Bo-Zhen; Li, Wen-Zuo 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 85 KB

Bromine-Loss and Hydrogen-Loss Dissociat

Bromine-Loss and Hydrogen-Loss Dissociations in Low-Lying Electronic States of the CH 3 Br + Ion Studied Using Multiconfiguration Second-Order Perturbation Theory

✍ Xi, Hong-Wei; Huang, Ming-Bao 📂 Article 📅 2006 🏛 American Chemical Society 🌐 English ⚖ 80 KB

Theoretical study on HBO+ and HOB+ catio

Theoretical study on HBO+ and HOB+ cations using multiconfiguration second-order perturbation theory

✍ Wen-Zuo Li; Jian-Bo Cheng; Qing-Zhong Li; Bao-An Gong; Jia-Zhong Sun 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 91 KB

## Abstract The HBO^+^ and HOB^+^ cations have been reinvestigated using the CASSCF and CASPT2 methods in conjunction with the contracted atomic natural orbital (ANO) basis sets. The geometries of all stationary points in the potential energy surfaces were optimized at the CASSCF/ANO and CASPT2/ANO