An ab initio study of the bonding in BeH (X2Σ+), BeH- (X1Σ+), Be2(X1Σg+), O3 ((X)over-tilde1A1), and CO3 ((X)over-tilde1A1) through an adiabatic to diabatic transformation

被引：1
|
作者：
Kalemos, Apostolos [1 ]
机构：
[1] Natl & Kapodistrian Univ Athens, Dept Chem, Lab Phys Chem, Athens 15771, Greece
来源：
MOLECULAR PHYSICS | 2023年 / 121卷 / 21期
关键词：
BODY PERTURBATION-THEORY; ELECTRONIC-STRUCTURE; CARBON TRIOXIDE; INFRARED-SPECTRUM; STATES; OZONE; MOLECULES; GEOMETRY; DIOXIDE; ISOMER;
D O I：
10.1080/00268976.2023.2230315
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have studied the bonding situation in BeH (X-2 Sigma(+)), BeH- (X-1 Sigma(+)), Be-2 (X-1 Sigma(+)(g)), O-3 ((X) over tilde (1)A(1)), and CO3 ((X) over tilde (1)A(1)) both diabatically and adiabatically through MRCI calculations. In particular the Be containing species, BeH, BeH- and Be-2, are formed through an excited P-3 (2s(1)2p(1)) Be state, the ground state O-3 molecule results from the interaction of the excited O-2 (a(1)Delta(g))+ O (D-1) fragments and finally the CO3 species results from the combination of CO (a(3)Pi)+ 2 O (P-3) / O-2 (X-3 Sigma(-)(g)). [GRAPTHICS].
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页数：9
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