### Abstract

We report fully nonadiabatic calculations of all rotationless bound states of HT+ molecular ion (t+ p+ e-) carried out in the framework of the variational method. We show that, in all the states, except the two highest ones, the bond in the system can be described as covalent. In the highest two states the bond becomes essentially ionic and HT+ can be described as a T+ H+ complex. The wave function of the system was expanded in terms of spherically symmetric, explicitly correlated Gaussian functions with preexponential multipliers consisting of powers of the internuclear distance. Apart from the total energies of the states, we have calculated the expectation values of the t-p, t-e, and p-e interparticle distances, their squares, and the nucleus-nucleus correlation functions.

Original language | English |
---|---|

Article number | 164302 |

Journal | Journal of Chemical Physics |

Volume | 122 |

Issue number | 16 |

DOIs | |

Publication status | Published - Apr 22 2005 |

Externally published | Yes |

### Fingerprint

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

^{+}bound states with zero angular momentum.

*Journal of Chemical Physics*,

*122*(16), [164302]. https://doi.org/10.1063/1.1884602

**Non-Born-Oppenheimer variational calculations of HT ^{+} bound states with zero angular momentum.** / Bednarz, Eugeniusz; Bubin, Sergiy; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

^{+}bound states with zero angular momentum',

*Journal of Chemical Physics*, vol. 122, no. 16, 164302. https://doi.org/10.1063/1.1884602

^{+}bound states with zero angular momentum. Journal of Chemical Physics. 2005 Apr 22;122(16). 164302. https://doi.org/10.1063/1.1884602

}

TY - JOUR

T1 - Non-Born-Oppenheimer variational calculations of HT + bound states with zero angular momentum

AU - Bednarz, Eugeniusz

AU - Bubin, Sergiy

AU - Adamowicz, Ludwik

PY - 2005/4/22

Y1 - 2005/4/22

N2 - We report fully nonadiabatic calculations of all rotationless bound states of HT+ molecular ion (t+ p+ e-) carried out in the framework of the variational method. We show that, in all the states, except the two highest ones, the bond in the system can be described as covalent. In the highest two states the bond becomes essentially ionic and HT+ can be described as a T+ H+ complex. The wave function of the system was expanded in terms of spherically symmetric, explicitly correlated Gaussian functions with preexponential multipliers consisting of powers of the internuclear distance. Apart from the total energies of the states, we have calculated the expectation values of the t-p, t-e, and p-e interparticle distances, their squares, and the nucleus-nucleus correlation functions.

AB - We report fully nonadiabatic calculations of all rotationless bound states of HT+ molecular ion (t+ p+ e-) carried out in the framework of the variational method. We show that, in all the states, except the two highest ones, the bond in the system can be described as covalent. In the highest two states the bond becomes essentially ionic and HT+ can be described as a T+ H+ complex. The wave function of the system was expanded in terms of spherically symmetric, explicitly correlated Gaussian functions with preexponential multipliers consisting of powers of the internuclear distance. Apart from the total energies of the states, we have calculated the expectation values of the t-p, t-e, and p-e interparticle distances, their squares, and the nucleus-nucleus correlation functions.

UR - http://www.scopus.com/inward/record.url?scp=21244456866&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=21244456866&partnerID=8YFLogxK

U2 - 10.1063/1.1884602

DO - 10.1063/1.1884602

M3 - Article

VL - 122

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 16

M1 - 164302

ER -