𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory: Wavenumber-Linear Scaling Method †

✍ Scribed by Yoshida, Hiroshi; Takeda, Kumi; Okamura, Junko; Ehara, Akito; Matsuura, Hiroatsu


Book ID
121083918
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
64 KB
Volume
106
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Towards excitation energies and (hyper)p
✍ S. J. A. van Gisbergen; C. Fonseca Guerra; E. J. Baerends 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 241 KB 👁 2 views

We document recent improvements in the efficiency of our implementation in the Amsterdam Density Functional program (ADF) of the response equations in time-dependent density functional theory (TDDFT). Applications to quasi one-dimensional polyene chains and to three-dimensional water clusters show t

A new approach to electron diffraction a
✍ V.P. Spiridonov; A.G. Gershikov; A.B. Altman; G.V. Romanov; A.A. Ivanov 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 476 KB

Ddfractmn data on Baize analyzed by a new approach, mdlcate an anhz.rmomc otentlal wth il barrier of 71(12) cm-\* at a hnear geometry The structural and vlbratlonal parameters were found to be &No) = 3 150(7)A,~&k~I= 148.0(9)a, .f, = 0 69 (8) mdyn/A, &, = 0 14(6) mdyn/A, k~ = -0 0075(15) mdyn/A, kg