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Three-dimensional ab initio dipole moment surfaces and stretching vibrational band intensities of the X H 3 molecules

✍ Scribed by An-Wen, Liu; Shui-Ming, Hu; Yun, Ding; Qing-Shi, Zhu


Book ID
120223448
Publisher
Institute of Physics
Year
2005
Tongue
English
Weight
289 KB
Volume
14
Category
Article
ISSN
1009-1963

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The ab initio surfaces of the potential
✍ R.J. Rakauskas; J.K. Šulskus; S.M. Zavoruev; V.A. Pivovar 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 419 KB

An ab initio SCF MOLCAO calculation ofthe potential energy surface (PES) of'% COs with aHuzinaga-Dunning ( lOs6p2d) / 4s3p2d basis set is presented. A PES up to zz 10000 cm-' has been fitted by the fourth-order polynomial with analogous fitting of the components of the dipole moment by third-order p