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A comparative study of Ellipsoidal gaussians: H2+

โœ Scribed by J. Katriel; G. Adam

Book ID
103008838
Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
287 KB
Volume
4
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A series of calcdations is carried out for Hz using ellipsoidal Gaussian wave functions. Comparison to spherical Gaussians shows that the additional variational freedom results in lower energy expectation valies.

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โœ J.R. Flores; J. Largo-Cabrerizo ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 518 KB

Ab initio molecular-orbital calculations have been carried out on the H,SiN+ cation (C,,). In contrast with the isovalent H&N+ ion (C,,), a triplet state ('AZ) is the most stable, but the singlet state ('A, ) appears to be a local minimum, even at correlated levels. However, this singlet species ise