✦ LIBER ✦

Electrons and nuclei of C6H6 and C6D6; a combined Feynman path integral – ab initio approach

✍ Scribed by Michael C. Böhm; Rafael Ramı́rez; Joachim Schulte

Book ID: 108430640
Publisher: Elsevier Science
Year: 1998
Tongue: English
Weight: 687 KB
Volume: 227
Category: Article
ISSN: 0301-0104
DOI: 10.1016/s0301-0104(97)00309-1

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Excited State Properties of C 6 H 6 and

Excited State Properties of C 6 H 6 and C 6 D 6 Studied by Feynman Path Integral−ab Initio Simulations

✍ Böhm, Michael C.; Schulte, Joachim; Ramírez, Rafael 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 147 KB

Ab initio CASSCF and MRSDCI calculations

Ab initio CASSCF and MRSDCI calculations of the (C6H6)3+ radical

✍ Eisaku Miyoshi; Tapas K Ghosh 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 104 KB

Electronic Ground and Excited State Spec

Electronic Ground and Excited State Spectroscopy of C6H and C6D

✍ H. Linnartz; T. Motylewski; O. Vaizert; J.P. Maier; A.J. Apponi; M.C. McCarthy; 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 226 KB

Rotational transitions in the X 2 ⌸ ground state of C 6 H and C 6 D have been measured by Fourier transform microwave and millimeter-wave absorption spectroscopy. More than 150 rotational lines in the ground 2 ⌸ 3/2 and 2 ⌸ 1/2 ladders have been observed, allowing an accurate determination of the ro

A study of the structures and vibrations

A study of the structures and vibrations of C6H5NH2, C6H5NHD, C6H5ND2, C6D5NH2, C6D5NHD, and C6D5ND2 in the S1 state by ab initio calculations

✍ W.B. Tzeng; K. Narayanan; K.C. Shieh; C.C. Tung 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 843 KB

Relative Raman Intensities in C6H6, C6D6

Relative Raman Intensities in C6H6, C6D6, and C6F6: A Comparison of Different Computational Methods

✍ Stephen D. Williams; Timothy J. Johnson; Thomas P. Gibbons; Christopher L. Kitch 📂 Article 📅 2006 🏛 Springer 🌐 English ⚖ 242 KB

Ab initio calculations on the stabilizat

Ab initio calculations on the stabilization energy and vibrational frequencies of the C6H6…SF6 dimer

✍ H.-H. Ritze; W. Radloff 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 667 KB

The van der Waals complex benzene-SF, has been studied theoretically by ab initio calculations using MP2 theory. A C, symmetry has been found for the equilibrium configuration in contrast to the Cs, symmetry derived using a pairwise atom-atom Lennard-Jones potential. Thus, good agreement has been ac