Ab initio study of C4S4m-(m=0,1,2,3,4): 2. The Bonding, Ionization Potential and Vibrational Frequency - Details

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Abstract：

The　electronic　structures　and　ionization　potential　of　C4S4m-　(m=0,1,2,3,4)　are　calculated　at　the　RHF(UHF)/6-31G,　RHF(UHF)/6-31G　*　and　RHF(UHF)/6-31+G　levels　using　ab　initio　SCF　and　Boys　localized　molecular　orbital　(LMO)　approaches.　The　characteristic　of　bonding　and　the　relationship　between　ionization　potential　and　corresponding　ΔESCF　are　discussed.　Vibrational　frequencies,　IR　intensities,　intrinsic　frequencies　and　force　constants　have　been　calculated　at　the　6-31G　level　by　analytical　second　derivatives　at　the　optimized　equilibrium　geometries.　The　results　of　the　electronic　structure　and　Boys　LMO　calculations　and　the　vibrational　analyses　are　consistent　with　the　optimized　equilibrium　geometries.

Keyword：

Boys LMO; Chemical bonding; Ionization potential; Vibrational frequency

Community：

[ 1 ] [Zhou, L.-X.]Department of Chemistry, Fuzhou University, Fuzhou, 350002, China
[ 2 ] [Zhou, L.-X.]State Key Lab. of Struct. Chemistry, Fuzhou, 350002, China
[ 3 ] [Huang, Z.-X.]Department of Chemistry, Fuzhou University, Fuzhou, 350002, China
[ 4 ] [Huang, Z.-X.]State Key Lab. of Struct. Chemistry, Fuzhou, 350002, China
[ 5 ] [Tian, A.-M.]Department of Chemistry, Sichuan University, Chengdu, 610064, China
[ 6 ] [Wu, L.-M.]Department of Chemistry, Fuzhou University, Fuzhou, 350002, China
[ 7 ] [Wu, L.-M.]State Key Lab. of Struct. Chemistry, Fuzhou, 350002, China
[ 8 ] [Hu, J.-M.]Department of Chemistry, Fuzhou University, Fuzhou, 350002, China
[ 9 ] [Hu, J.-M.]State Key Lab. of Struct. Chemistry, Fuzhou, 350002, China
[ 10 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou, 350002, China
[ 11 ] [Li, J.-Q.]State Key Lab. of Struct. Chemistry, Fuzhou, 350002, China

Reprint 's Address：

周立新
[Zhou, L.-X.]Department of Chemistry, Fuzhou University, Fuzhou, 350002, China

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Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 1999

Issue： 3

Volume： 18

Page： 197-198

5 . 9 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 1

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