CASPT2 study on low-lying states of HBS<sup>+</sup> and HSB<sup>+</sup> cations

Li, Wenzuo; Pei, Yu-Wei; Zhu, Hongjie; Cheng, Jianbo

doi:10.1080/00268976.2011.631054

Cited by 5 publications

(2 citation statements)

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“…The Renner-splitting patterns for the X 2 Å state of HBeP À and the A 2 Å state of HPBe À are pattern (a) and pattern (b) of Pople and Longuet-Higgins' scheme, 16 respectively, which are similar to that of HBS þ $ HSB þ system. 1 …”

Section: Potential Energy Curvesmentioning

confidence: 99%

“…The calculations showed the importance of the using of the mul-ticon¯guration-based methods on such open shell systems. 1 The HBeP À anion and its tautomer HPBe À are the isoelectronic species with HBS þ and HSB þ cations, 1 which have nine valency electrons. It is natural for people to think about the following questions: What are the structures of the HBeP À and HPBe À anions?…”

Section: Introductionmentioning

confidence: 99%

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THEORETICAL STUDY ONHBeP^-ANDHPBe^-ANIONS USING MULTICONFIGURATION SECOND-ORDER PERTURBATION THEORY

Pei

Sun

et al. 2012

J. Theor. Comput. Chem.

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Some low-lying states of the nine-valence-electron systems HBeP À and HPBe À anions have been studied for the¯rst time using three methods CASSCF, CASPT2 and B3LYP with the contracted atomic natural orbital (ANO) and cc-pVTZ basis sets. The geometries of all stationary points along the potential energy surfaces were optimized at the CASSCF/ANO, CASPT2/ ANO and B3LYP/cc-pVTZ levels. The potential energy curves of isomerization reactions between HBeP À and HPBe À were calculated as a function of HBeP bond angle. The ground and the¯rst excited states of HBeP À are predicted to be X 2 Å and A 2 AE þ states, respectively. The X 2 AE þ and A 2 Å states of the linear HPBe À are both¯rst-order saddle points because they have unique imaginary frequency. Two bent minima M1 and M2 were found along the 1 2 A 0 and 1 2 A 00 potential energy surfaces, respectively. The calculated results indicated that the ground-state HBeP À is linear, while the ground-state HPBe À is bent.

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Section: Potential Energy Curvesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%