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Ab Initio Molar Volumes and Gaussian Radii

✍ Scribed by Parsons, Drew F.; Ninham, Barry W.

Book ID: 127278707
Publisher: American Chemical Society
Year: 2009
Tongue: English
Weight: 129 KB
Volume: 113
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp802984b

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📜 SIMILAR VOLUMES

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## Abstract A simple and efficient procedure of calculating molecular volume (__V__~__M__~) based on the Monte Carlo method is presented. The volume of a molecule is defined by the volume occupied by the 0.001‐au electron density envelope. We have employed this method to compute the molecular volum

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## Abstract Standard sets of Gaussian atomic orbitals (STO‐3G, STO‐4.31G) are used to evaluate spin‐orbit coupling constants in linear molecules (CO, NNN) and spin‐orbit effects on singlet–triplet transition intensities in formaldehyde. All spin‐other orbit effects have been included. In all cases