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Simple correlated wavefunction for two-electron diatomic molecules. Application to H2 and He2+2 systems

✍ Scribed by C. Le Sech

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 269 KB
Volume: 200
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)87005-a

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✦ Synopsis

In the present work we show that one can build accurate wavefimctions depending upon few variational parameters for ground and excited states of two-electron diatomic systems. Such simple wavefunctions could be useful in collisional problems. A convenient expression to compute the energy is also given using the first Green theorem.

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✍ Dario Bressanini; Massimo Mella; Gabriele Morosi 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 454 KB

We propose to expand the solution of the Schriidinger equation for an atomic or molecular system as a linear combination of many-electron explicitly correlated exponentials. A series of trial wavefunctions has been optimized, minimizing the variance of the local energy for H, and He: in their ground