✦ LIBER ✦

High-accuracy analytic potential function for diatomic molecules; Application to CO

✍ Scribed by J.N. Huffaker

Publisher: Elsevier Science
Year: 1978
Tongue: English
Weight: 1014 KB
Volume: 71
Category: Article
ISSN: 0022-2852
DOI: 10.1016/0022-2852(78)90080-2

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Analytical potential energy surfaces for

Analytical potential energy surfaces for alkali dihalide molecules based on the diatomics-in-molecules formalism. Application to LiF2

✍ A.J.C. Varandas; A.I. Voronin 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 840 KB

High-order anharmonicity parameters in v

High-order anharmonicity parameters in various representations of the diatomic potential function and exact relations between spectroscopic constants. application to the co molecule

✍ VI.G. Tyuterev; T.I. Velichko 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 680 KB

Long-range properties of the generalized

Long-range properties of the generalized potential energy function for diatomic molecules. Application to the ground state of SiF+

✍ A.A. Šurkus 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 560 KB

The properties of the long-range part of the previously suggested generalized potential energy function and Coulomb-subtracted generalized potential energy function have been investigated. It is demonstrated that these empirical functions can correctly reproduce the long-range part of the diatomic p

High order vibrational matrix elements f

High order vibrational matrix elements for diatomic molecules; dipole moment function and transition moments of CO

✍ J.P. Bouanich 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 845 KB

Fourth-order contributions to the rotati

Fourth-order contributions to the rotational-vibrational matrix elements for diatomic molecules; application to the Fς′v(m) functions for CO

✍ J.P. Bouanich 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 88 KB

Combiningab initio techniques with analy

Combiningab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs

✍ Eichler, Uwe; K�lmel, Christoph M.; Sauer, Joachim 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 249 KB 👁 2 views

A computational scheme is presented which combines quantum mechanical ab initio techniques with methods using analytical potential functions. The scheme is designed for use in structure optimizations and is also applicable to molecular dynamics simulations. The implementation covers both molecular a