Ab initio-based double many-body expansion potential energy surface for the first excited triplet state of the ammonia molecule
文献类型：期刊论文
| 作者 | Li, YQ ; Song, YZ ; Song, P ; Li, YZ ; Ding, Y ; Sun, MT ; Ma, FC |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2012 |
| 卷号 | 136期号:19 |
| 关键词 | CONFIGURATION-INTERACTION CALCULATIONS SELECTIVE PHOTODISSOCIATION DYNAMICS GROUND-STATE MULTIPROPERTY FIT DOUBLE-RESONANCE FORCE-FIELD BASIS-SETS NH3 DISSOCIATION HYDROGEN |
| ISSN号 | 0021-9606 |
| 通讯作者 | Li, YQ: Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China. |
| 中文摘要 | A global single-sheeted double many-body expansion potential energy surface is reported for the first excited triplet state of NH3. It employs an approximate cluster expansion of the molecular potential that utilizes previously reported functions of the same family for the triatomic fragments. Four-body energy terms have been calibrated from extensive accurate ab initio data so as to reproduce the main features of the title system. A new switching function formalism has been reported to approximate the true multisheeted nature of NH3((3)A(2)'') potential energy surface, thus allowing the correct behavior at the NH2((2)A '') + H(S-2) and NH2((4)A '') + H(S-2) dissociation limits The resulting fully six-dimensional potential energy function reproduces the correct symmetry under the permutation of identical atoms, and predicts the correct behavior at all dissociation channels while providing a realistic representation at all interatomic separations. The major attributes of the NH3 double many-body expansion potential energy surface have also been characterized, and found to be in good agreement, both with the calculated ones from the raw ab initio energies and the theoretical results available in the literature. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4718705] |
| 收录类别 | SCI |
| 资助信息 | National Natural Science Foundation of China [10874234, 90923003, 10804015, 20703064]; National Science Foundation of Liaoning Province [20111035, 201102080]; Fundacao para a Ciencia e a Tecnologia; Science Foundation for Young Scholars of LNU [2010LDQN14] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/33395]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Li, YQ,Song, YZ,Song, P,et al. Ab initio-based double many-body expansion potential energy surface for the first excited triplet state of the ammonia molecule[J]. JOURNAL OF CHEMICAL PHYSICS,2012,136(19). |
| APA | Li, YQ.,Song, YZ.,Song, P.,Li, YZ.,Ding, Y.,...&Ma, FC.(2012).Ab initio-based double many-body expansion potential energy surface for the first excited triplet state of the ammonia molecule.JOURNAL OF CHEMICAL PHYSICS,136(19). |
| MLA | Li, YQ,et al."Ab initio-based double many-body expansion potential energy surface for the first excited triplet state of the ammonia molecule".JOURNAL OF CHEMICAL PHYSICS 136.19(2012). |
入库方式： OAI收割
来源：物理研究所
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